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Symposium Z: Computational Nanoscience -- How to Exploit Synergy between Predictive Simulations and Experiment

Symposium Z: Computational Nanoscience -- How to Exploit Synergy between Predictive Simulations and Experiment Image

April 13 - 17, 2009
Chairs
Giulia Galli     University of California-Davis
Duane Johnson     University of Illinois, Urbana-Champaign
Mark Hybertsen     Brookhaven National Laboratory
Sadasivan Shankar     Intel Corporation


* Invited paper

Panel Discussion


Panel on Emerging Research on Materials Modeling
Monday, April 13, 1:30-5:00 p.m.
Moscone West - Room 2000

Topic: Computational Materials for Carbon-Based and Strongly-Correlated Electronics: Gaps and Challenges

Recently, the committee on International Technology of Roadmap on Semiconductors (ITRS), in the midst of its 15-year assessment of the semiconductor industry’s technology requirements, has identified Emerging Research on Materials as a key cross-cut research initiative to enable new devices beyond CMOS. In the research areas on materials, Computational Materials and Metrology are the two areas that have research needs. The intent of this panel is to discuss the challenges and issues with materials modeling and possible areas of future research. Specifically, carbon-based nanoelectronics have been identified by the working group on Emerging Research on Devices for additional exploration and research. The four components that need to be addressed from a computational materials perspective for carbon-based nanoelectronics are synthesis, structure, properties, and performance. We will use the panel discussions as inputs into ITRS sections on computational materials.

FORMAT:
12-15 minute presentations by 8-10 panel members (2 hrs)

Q & A (1.5 hrs)

SESSION INTENT: Outline industry problems from ERM perspective. We will pose the 5-8 topics for the panel members to address.

PANELISTS TO INCLUDE:

Giulia Galli, University of California-Davis; Nicola Marzari, Massachusetts Institute of Technology; Mark Tuckerman, New York University, and representatives from the Semiconductor Research Corporation, national labs and semiconductor companies.

PANEL MODERATOR: S. Shankar, Intel Corporation


SESSION Z1: Interface Issues in Catalysis, Fuel Cells and Hydrogen Storage Materials
Chair: Annabella Selloni
Tuesday Morning, April 14, 2009
Room 2000 (Moscone West)

8:30 AM *Z1.1
Chemistry, Electrochemistry, & Photoelectrochemistry of Si Surfaces. Nathan S. Lewis, Chemistry, California Institute of Technology, Pasadena, California.

9:00 AM *Z1.2
New Materials for Energy Conversion: Fundamental Insights and Improvements from Theoretical Calculations. Jeffrey C Grossman, Berkeley Nanoscience and Nanoengineering Institute, University of California, Berkeley, Berkeley, California.

9:30 AM Z1.3
DFT Study of the Effect of Alumina Support on Pt Catalytic Activity. Jennifer Synowczynski1, Jan W Andzelm1 and Dionisios G Vlachos2; 1U.S. Army Research Laboratory, Aberdeen Proving Grounds, Maryland; 2University of Delaware, Newark, Delaware.

9:45 AM Z1.4
Atomic-Scale Analysis of Equilibrium Surface Segregation in Ternary Compound (III-V and II-VI) Semiconductor Nanostructures Sumeet C. Pandey, Tejinder Singh and Dimitrios Maroudas; Department of Chemical Engineering, University of Massachusetts - Amherst, Amherst, Massachusetts.

10:00 AM BREAK

10:30 AM *Z1.5
What do we Know about Electrocatalysis in Solid State Fuel Cells? Sossina M. Haile, Materials Science, California Institute of Technolog, Pasadena, California.

11:00 AM Z1.6
Modeling the Sorption Dynamics of AlH3 using a Reactive Force Field. Julius G.O. Ojwang1, Adri C van Duin3,2, William A Goddard2, Gert J Kramer1 and Rutger A van Santen1; 1Chemistry, Eindhoven University of Technology, Eindhoven, Netherlands; 2Materials and Process Simulation Center, California Institute of Technology (Caltech), Pasadena, California; 3Mechanical and Nuclear Engineering, Penn State University, University Park, Pennsylvania.

11:15 AM Z1.7
Proton Transfer in Monoclinic Zirconia and Yttrium-Doped Monoclinic Zirconia: A Theoretical Study. Yves A. Mantz and Randall S Gemmen; DOE National Energy Technology Laboratory, Morgantown, West Virginia.

11:30 AM *Z1.8
Computational Discovery of Novel Hydrogen Storage Materials and Reactions Christopher Wolverton, Materials Science and Engineering, Northwestern University, Evanston, Illinois.

SESSION Z2: Interface Issues in Catalysis, Fuel Cells and Hydrogen Storage Materials II
Chair: Jeffrey Grossman
Tuesday Afternoon, April 14, 2009
Room 2000 (Moscone West)

1:30 PM *Z2.1
Materials-related Aspects of TiO2-based Photocatalysis. Annabella Selloni, Chemistry, Princeton University, Princeton, New Jersey.

2:00 PM Z2.2
Molecular Dynamics Simulations of Water Dynamics on Titanium Oxide. Paul Kent1, Nitin Kumar2 and Jorge O Sofo2,3; 1Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee; 2Department of Physics, Penn State University, University Park, Pennsylvania; 3Materials Research Institute, Penn State University, University Park, Pennsylvania.

2:15 PM *Z2.3
Towards a Predictive First Principles Understanding of Water-sold Interfaces. Angelos Michaelides, London Centre for Nanotechnology, University College London, London, United Kingdom.

2:45 PM Z2.4
Water Chemistry and Manipulation on Alkaline Earth Halide Surfaces. Adam S. Foster1, Tom Trevethan3, Sabine Hirth2, Michael Reichling2 and Alexander Shluger3; 1Laboratory of Physics, Helsinki University of Technology, Helsinki, Finland; 2Fachbereich Physik, Universität Osnabrück, Osnabrück, Germany; 3Department of Physics and Astronomy, University College London, London, United Kingdom.

3:00 PM BREAK

3:30 PM *Z2.5
Organic Semiconductors: Computational Chemistry Aided Understanding of Basic Concepts and Design of New Materials. Jean-Luc E. Bredas, Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia.

4:00 PM Z2.6
Monte-Carlo Simulations of PdAu Bimetallic Alloy Surface under Realistic CO Coverage Bin Shan1, Jangsuk Hyun1, Neeti Kapur1, Sang Yang1 and Kyeongjae Cho2; 1Computational Nanoscience, Nanostellar Inc, Redwood City, California; 2Department of Materials Science and Engineering and Department of Physics, University of Texas at Dallas, Richardson, Texas.

4:15 PM Z2.7
Understanding the Adsorption and Diffusion of Carbon Dioxide in Zeolitic Imidazolate Frameworks: a Computational Study. Dahuan Liu, Qingyuan Yang and Chongli Zhong; Dept. of Chem. Eng., Beijing University of Chemical Technology, Beijing, China.

SESSION Z3: Tubes, Wires and Ribbons
Chair: Giulia Galli
Wednesday Morning, April 15, 2009
Room 2000 (Moscone West)

8:30 AM *Z3.1
Engineering Nanomaterials from First-Principles Nicola Marzari, Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts.

9:00 AM *Z3.2
Illuminating Carbon-based 1D Nanosystems: Polymers, Nanotubes, Graphene Ribbons. Elisa Molinari, S3 Natl Center of INFM-CNR and University of Modena, Italy, Modena, Italy.

9:30 AM Z3.3
Theoretical Investigation of the Nucleation and Growth of Carbon Nanotubes in Catalytic Chemical Vapor Deposition. Christophe Bichara1, Jan Los1, Hakim Amara2 and François Ducastelle2; 1CINaM, CNRS and Aix-Marseille University, Marseille, France; 2LEM, CNRS and ONERA, Chatillon, France.

9:45 AM Z3.4
Novel Catalysts for Carbon Nanotube and Nanofibre Synthesis. Justin O'Byrne1,2, Joseph M Tobin1, Zhonglai Li1, Andreas Larsson3 and Justin Holmes1,2,3; 1Chemistry, University College Cork, Cork, Ireland; 2CRANN, Trinity College Dublin, Dublin, Ireland; 3Tyndall National Institute, Cork, Ireland.

10:00 AM BREAK

10:30 AM Z3.5
Ab-initio Design of All-metallic Single-wall Carbon Nanotubes. Swastik Kar1, Li Chen1, Saroj Nayak1 and Pulickel M Ajayan2; 1Physics, Applied Physics and Astronomy, Rensselaer Poltechnic Institute, Troy, New York; 2Mechanical Engineering and Materials Science, Rice University, Houston, Texas.

10:45 AM Z3.6
Empirically Verified Multiscale Computational Modeling for the Development of Individual Carbon Nanotube Field Emitters. Darrell L Niemann1,2, Bryan P Ribaya1,2, Norman Gunther2, Joseph Leung1, Mahmud Rahman2 and Cattien V Nguyen1; 1Nasa Ames Research Center, Moffett Field CA, California; 2Department of Electrical Engineering, Santa Clara University, Santa Clara, California.

11:00 AM *Z3.7
Atomistic Simulations of Heat Transport at the Nanoscale. Davide Donadio and Giulia Galli; Chemistry, UC Davis, Davis, California.

11:30 AM Z3.8
Synergistic Scanning Probe Microscopy and First Principles Studies of Narrow Rare Earth Disilicide Nanowire Self Assembly on Si(001) Substrates. Aniketa Shinde1,2, Juexian Cao1, Sangyeob Lee2, Ruqian Wu1 and Regina Ragan2; 1Physics and Astronomy, UC Irvine, Irvine, California; 2Chemical Eng & Materials Science, UC Irvine, Irvine, California.

11:45 AM Z3.9
Formation of Self-Assembled Nanowire Arrays on Ge(001): a DFT Study of Platinum Induced Nanowire Arrays. Danny Eric Paul Vanpoucke and Geert Brocks; Computational Materials Science, Faculty of Science and Technology, Enschede, Netherlands.

SESSION Z4: Semiconductor Nanocrystals
Chair: Nicola Marzari
Wednesday Afternoon, April 15, 2009
Room 2000 (Moscone West)

1:30 PM *Z4.1
En Route to Si-based Nanophotonics and Plasmonics. Mark Brongersma, Stanford, Stanford, California.

2:00 PM Z4.2
Deciphering Structural Information from the Multiexcitonic Spectra of a Quantum Dot Vladan Mlinar and Alex Zunger; National Renewable Energy Laboratory, Golden, Colorado.

2:15 PM Z4.3
Effect of Surface Structure and Cluster-cluster Interactions on the Excitation Properties of Silicon Nanocrystals. Márton Vörös2, Ádám Gali2, Dario Rocca1, Gergely Zimanyi3 and Giulia Galli1; 1Chemistry, University of California at Davis, Davis, California; 2Atomic Physics, Budapest University of Technology and Economics, Budapest, Hungary; 3Physics, University of California at Davis, Davis, California.

2:30 PM Z4.4
The Atomic and Electronic Structures of Si Nanocrystals Embedded in Si-rich Nitride Amorphous Matrices. Tianshu Li1, Davide Donadio1, Francois Gygi2 and Giulia Galli1; 1Chemistry, University of California, Davis, Davis, California; 2Applied Science, University of California, Davis, Davis, California.

2:45 PM BREAK

3:15 PM Z4.5
Simulating the Self-Assembly of CdTe Nanoparticles into Large Pitch Helices. Aaron Santos, Sudhanshu Srivastava, Sharon Glotzer and Nicholas Kotov; University of Michigan, Ann Arbor, Michigan.

3:30 PM Z4.6
Atomistic Study of Quantum Confined Stark Effect in InAs/GaAs Quantum Dots: Dependence on Vertical and In-plane Electrical Field. Muhammad Usman1,2 and Gerhard Klimeck1,2,3; 1ECE Department, Purdue University, West Lafayette, Indiana; 2Network for Computational Nanotechnology, Purdue University, West Lafayette, Indiana; 3Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California.

3:45 PM Z4.7
First-Principles Theoretical Analysis of Dopant Adsorption and Diffusion on Surfaces of II-VI Compound Semiconductor Nanocrystals Tejinder Singh, T. J. Lakis Mountziaris and Dimitrios Maroudas; Chemical Engineering, University of Massachusetts, Amherst, Amherst, Massachusetts.

4:00 PM Z4.8
Atomic and Electronic Structure at Hybrid Metal/II-VI-Semiconductor Interfaces. Rosangela De Paiva and Rosa Di Felice; Physics, National Center on nanoStructures and bioSystems at Surfaces (S3) of INFM-CNR, Modena, Modena, Italy.

SESSION Z5: Molecular Electronics
Chair: Alessandro Troisi
Thursday Morning, April 16, 2009
Room 2000 (Moscone West)

8:15 AM *Z5.1
Mechanically-Controlled Binary Conductance Switching of a Single-Molecule Junction. Latha Venkataraman, Applied Physics, Columbia University, New York, New York.

8:45 AM Z5.2
First principles studies of single-molecule junctions: Conductance and Mechanically-Controlled Switching. Su Ying Quek1, Hyoung Joon Choi2, Steven G Louie3,1, Mark S Hybertsen4, Latha Venkataraman5,6 and J. B Neaton1; 1Molecular Foundry, Lawrence Berkeley National Lab, Berkeley, California; 2Department of Physics and IPAP, Yonsei University, Seoul, Korea, South; 3Department of Physics, University of California, Berkeley, Berkeley, California; 4Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York; 5Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York; 6Center for Electron Transport in Nanostructures, Columbia University, New York, New York.

9:00 AM Z5.3
Simultaneous Force and Conductance Measurements of Single Molecule Junctions Michael Frei1, Maria Kamenetska1,2, Max Koentopp2, Mark S Hybertsen3 and Latha Venkataraman1,2; 1Applied Physics and Applied Mathematics, Columbia University, New York, New York; 2Center for Integrated Science and Engineering, Columbia University, New York, New York; 3Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York.

9:15 AM Z5.4
Simulation and Measurement of Phosphine and Amine Linked Single Molecule Junction Evolution Under Stress. Max B Koentopp1, Mark S Hybertsen2, Marie Kamenetska3, Adam C Whalley4, Young S Park4, Michael L Steigerwald4, Colin Nuckolls4 and Latha Venkataraman3; 1Center for Integrated Science and Engineering, Columbia University, New York, New York; 2Center for Functional Nanomaterials, Brookhaven National Laboratories, Upton, New York; 3Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York; 4Department of Chemistry, Columbia University, New York, New York.

9:30 AM Z5.5
First-Principles Studies of Covalently-Bonded Aromatic Molecules on Gold using a GW Approach. Isaac Tamblyn1, Su Ying Quek2, Stanimir A Bonev1 and Jeffrey B Neaton2; 1Physics, Dalhousie University, Halifax, Nova Scotia, Canada; 2Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California.

9:45 AM Z5.6
Abstract Withdrawn

10:00 AM BREAK

SESSION Z6: Methods
Chair: Angelos Michaelides
Thursday Morning, April 16, 2009
Room 2000 (Moscone West)

10:30 AM *Z6.1
Genetic Algorithms and Genetic Programming for Multiscale Materials Modeling. Kumara Sastry2,1, D. D Johnson2 and David E Goldberg2; 1Intel Corp, Hillsboro, Oregon; 2University of Illinois at Urbana-Champaign, Urbana, Illinois.

11:00 AM *Z6.2
Computational Informatics for Nanoscience: Data Driven Discovery for Nanomaterials. Krishna Rajan, Materials Science and Engineering, Iowa State University, Ames, Iowa.

11:30 AM Z6.3
Theoretical and Experimental Study of Tip Electronic Structure in Scanning Tunneling Microscope. HeeSung Choi1, Min Huang1, Joshua Ballard2, John Randall2 and Kyungjae Cho1; 1Department of Physics, University of Texas at Dallas, Richardson, Texas; 2Zyvex Labs, LLC., Richardson, Texas.

11:45 AM Z6.4
Classical Molecular Dynamics Simulations of Heterogeneous Interfacial Systems with COMB Potentials Tzu-Ray Shan1, Bryce Devine1, Jianguo Yu2, Simon R Phillpot1 and Susan B Sinnott1; 1Materials Science and Engineering, University of Florida, Gainesville, Florida; 2Pacific Northwest National Laboratory, Richland, Washington.

SESSION Z7: Frontier of Electronics I
Chair: Mark Hybertsen
Thursday Afternoon, April 16, 2009
Room 2000 (Moscone West)

1:30 PM *Z7.1
Transferred to *Z2.5

2:00 PM *Z7.2
Modelling Charge Transport in Molecular Crystals, Polymers and Liquid Crystals. Alessandro Troisi1, David L Cheung1, David P McMahon1 and Denis Andrienko2; 1Department of Chemistry, University of Warwick, Coventry, United Kingdom; 2Max Planck Institute for Polymer Research, Mainz, Germany.

2:30 PM Z7.3
Numerical Formulation of the Effective Medium Approximation: Illustrative Examples and Application to Organic Semiconductors. Peter Graf, Muhammet E Kose and Kwiseon Kim; National Renewable Energy Laboratory, Golden, Colorado.

2:45 PM *Z7.4
The Physics and Technology of Nanonet Electronics: A Bottom-up Perspective of Carrier Transport in Soft Material. Muhammad Ashraful Alam, Purdue University, West Lafayette, Indiana.

3:15 PM BREAK

SESSION Z8: Mesoscale Phenomena
Chair: Krishna Rajan
Thursday Afternoon, April 16, 2009
Room 2000 (Moscone West)

3:30 PM Z8.1
Discrete Dislocation Dynamics Simulation of the Anisotropic Mechanical Properties of Iron and Steel at High Temperature. Steve Fitzgerald1, Sylvie Aubry2, Wei Cai2 and Sergei Dudarev1; 1Theory and Modelling, EURATOM/UKAEA Fusion Association, Abingdon, Oxfordshire, United Kingdom; 2Dept. of Mechanical Engineering, Stanford University, Palo Alto, California.

3:45 PM Z8.2
Impact of the Surrounding Network on the Si-O Bond-Breakage Energetics. Stanislav E Tyaginov1, Viktor Sverdlov2, Wolfgang Gös1, Philipp Schwaha2, Rene Heinzl2, Franz Stimpfl2 and Tibor Grasser1; 1Christian Doppler Laboratory for TCAD at the Institute for Microelectronics, TU Wien, Vienna, Austria; 2Institute for Microelectronics, TU Wien, Vienna, Austria.

4:00 PM Z8.3
Theoretical Study of the Mobility of Perfect Dislocations in Silicon. Laurent Pizzagalli1, Andreas Pedersen2, Andri Arnaldsson2, Hannes Jonsson2, Jean-Luc Demenet1 and Jacques Rabier1; 1PhyMat - CNRS, Futuroscope Chasseneuil, France; 2Faculty of Sciences, University of Iceland, Reykjavik, Iceland.

4:15 PM Z8.4
Close-Range Dislocation Interactions and Plasticity in Small Volumes Amine Benzerga, Aerospace, Texas A&M University, College Station, Texas.

4:30 PM Z8.5
Search for New High Performance Piezoelectrics for Thin Film and Nano-Scale Applications. Panchapakesan Ganesh and Ronald E Cohen; Geophysical Laboratory, Carnegie Institution of Wahsington, Washington, District of Columbia.

4:45 PM Z8.6
Atomistically Informed Continuum Modeling of Beta-solenoid Protein Structures. Sinan Keten1, J. Fernando Rodriguez Alvarado2 and Markus J Buehler1; 1Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts; 2Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts.

SESSION Z9: Poster Session: Computational Nanoscience
Chairs: Tianshu Li and Davide Donadio
Thursday Evening, April 16, 2009
8:00 PM
Salon Level (Marriott)


Z9.1
Transferred to Z1.3

Z9.2
Morphological Stability of Epitaxial Core-shell Nanostructures: Nanowires and Nanoparticles. Moneesh Upmanyu, Hailong Wang and Cristian Ciobanu; Engineering Division, Materials Science Program, Colorado School of Mines, Golden, Colorado.

Z9.3
Atomic Ordering in Nano-layered FePt: Multiscale Monte Carlo Simulation. Rafal Kozubski1, Miroslaw Kozlowski1, Jan Wrobel2, Tomasz Wejrzanowski2, Krzysztof J Kurzydlowski2, Christine Goyhenex3, Veronique Pierron-Bohnes3, Marcus Rennhofer4 and Savko Malinov5; 1Interdisciplinary Centre for Materials Modelling, M.Smoluchowski Institute of Physics, Jagellonian University, Krakow, Poland; 2Interdisciplinary Centre for Materials Modelling, Faculty of Materials Science and Engineering, Warsaw University of Technology, Warsaw, Poland; 3IPCMS, Strasbourg, France; 4Faculty of Physics, University Vienna, Vienna, Austria; 5School of Mechanical and Aerospace Engineering, Queen's University Belfast, Belfast, United Kingdom.

Z9.4
Towards Single Molecule Detection on Graphene: What we Can Learn from ab initio Studies. Thomas Connolly and David Carey; University of Surrey, Guildford, United Kingdom.

Z9.5
Trends of Nanoclusters' Growth by Physical Vapour Deposition Studied by Atomistic Simulation. Abuhanif Bhuiyan1,2, Steven K Dew1 and Maria Stepanova2; 1ECE, University of Alberta, Edmonton, Alberta, Canada; 2National Institute for Nanotechnology, Edmonton, Alberta, Canada.

Z9.6
A Mie-based Simulation Study on Spectral and Angular Radiation Properties of Gold-silica-gold Multilayer Nanoshells. Ying Hu1, Ryan Fleming1, Vengadesan Nammalvar1 and Rebekah Drezek1,2; 1Bioengineering, Rice University, Houston, Texas; 2Electrical and Computer Engineering, Rice University, Houston, Texas.

Z9.7
Abstract Withdrawn

Z9.8
Three Dimensional Dynamics Simulator for Sintering and Grain Growth Based on Quantum Chemical Molecular Dynamics. Ai Suzuki1, Katsuyoshi Nakamura2, Ryo Sato2, Kotaro Okushi2, Michihisa Koyama2, Hideyuki Tsuboi2, Nozomu Hatakeyama2, Akira Endou2, Hiromitsu Takaba2, Carlos. A. Del Carpio2, Momoji Kubo3 and Akira Miyamoto1,2; 1New Industry Creation Hatchery Center(NICHe), Tohoku University, Sendai, Japan; 2Department of Chemical Engineering & Applied Chemistry, Tohoku University, Sendai, Japan; 3Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, Sendai, Japan.

Z9.9
Accurate Determination of Donor Levels in Si Nanowires. Adam Gali1, Balint Aradi2, Thomas Frauenheim2 and Riccardo Rurali3; 1Department of Atomic Physics, Budapest University of Technology and Economics, Budapest, Hungary; 2Bremen Center for Computational Materials Science, Bremen University, Bremen, Germany; 3Universitat Autonoma de Barcelona, Barcelona, Spain.

Z9.10
Transferred to Z8.2

Z9.11
Abstract Withdrawn

Z9.12
Determination of Surface Structure of Cleaved (001) USb2 Single Crystal Surface. Shao-Ping Chen1, Marilyn Hawley2, Phil. B Van Stockum3, Hari C Manoharan3 and Eric D Bauer4; 1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico; 2Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico; 3Department of Physics and Stanford Institute for Materials and Energy Sciences, Stanford University, stanford, California; 4Mterials Pysics and Applications, Los Alamos National Laboratory, Los Alamos, New Mexico.

Z9.13
Phenol Cluster Adsorption onto Single-Walled Carbon Nanotube: a Quantum Mechanical Level Study. Wenjie Fan1, Jun Zeng2,3 and Ruiqin Zhang1; 1Centre of Super-Diamond and Advanced Films (COSDAF) & Department of Physics and Materials Science, City University of Hongkong, Hong Kong, China; 2MedChemSoft Solutions Pty Ltd, Melbourne, Victoria, Australia; 3College of Chemistry, Sichuan University, Chengdu, Sichuan, China.

Z9.14
Onset Of Plasticity In Materials At The Nanometer Scale: The Role Of Surface Defects. Pierre Hirel, Julien Godet, Sandrine Brochard and Laurent Pizzagalli; PhyMat - CNRS, Futuroscope Chasseneuil, France.

Z9.15
Atomic Structure of {001} Hydrogen Induced Platelets in Germanium From First-principles Calculations and High-Resolution Transmission Electron Microscopy. Marie-Laure David, Laurent Pizzagalli, Frédéric Pailloux and Jean-François Barbot; PhyMat - CNRS, Futuroscope Chasseneuil, France.

Z9.16
Mixed Ab-initio Quantum Mechanical/Monte Carlo Calculations to Probe Electronic Correlations in Graphite and Graphene Nanostructures. Simone Taioli1, Stefano Simonucci3, Lucia Calliari1, Massimiliano Filippi1, Maria Merlyne De Souza2 and Maurizio Dapor1; 1Computational and Theoretical physics, Center for Materials and Microsystems, Trento, Italy; 2Electrical and Electronic Engineering, The University of Sheffield, Sheffield, United Kingdom; 3Department of Physics, University of Camerino, Camerino, Italy.

Z9.17
Simulation and Experiments of Fracture in Hybrid Organic-Inorganic Glasses Mark Oliver and Reinhold Dauskardt; Materials Science and Engineering, Stanford University, Stanford, California.

Z9.18
DFT-Based FEM Analysis on Extreme Elastic Deformation Behavior of Diamond Crystals. Hajime Kimizuka1, Naohiro Toda1,2 and Shigenobu Ogata1; 1Department of Mechanical Science and Bioengineering, Graduate School of Engineering Science, Osaka University, Osaka, Japan; 2Super Hard Materials Development Department, Sumitomo Electric Hardmetal Corp., Hyogo, Japan.

Z9.19
An Interactive Software Package for Simulating Nanoscale Patterning on a Solid Substrate. Michael Wang, Albuquerque Academy, Albuquerque, New Mexico.

Z9.20
Polyanion Conduction Mechanism in Solid Scandium Tungstate. Zhou Yongkai1, Stefan N. Adams1 and Arkady Neiman2; 1Mater. Science and Eng., Nat. University of Singapore, Singapore, Singapore; 2Chemical Department, Ural State University, Ekaterinburg, Russia.

Z9.21
Accurate ab initio Calculations of Methane Dimer Interaction Energies and Molecular Dynamics Simulation of Fluid Methane. Arvin Huang-Te Li and Sheng Der Chao; Institute of Applied Mechanics, National Taiwan University, Taipei, Taiwan.

Z9.22
Abstract Withdrawn

Z9.23
A Density Functional Theory Investigation of Polymorphism in ZnO Thin Films. Benjamin J. Morgan, Chemistry, Trinity College, Dublin, Co. Dublin, Ireland.

Z9.24
Resolving Strain Mystery in Silicon Nanocrystals Dundar E. Yilmaz1, Ceyhun Bulutay1 and Tahir Cagin2; 1Physics, Bilkent University, Ankara, Turkey; 2Chemical Engineering, Texas A&M University, College Station, Texas.

Z9.25
Abstract Withdrawn

Z9.26
Size Dependent Elastic Properties of Graphene. Reddy Chilla Damodara1, Shenoy B Vivek2 and Yong-Wei Zhang1,3; 1Large-Scale Complex Systems, Institute of High Performance Computing, Singapore, Singapore; 2Dvision of Engineering, Brown University, Rhode Island, New York; 3Department of Materials Science and Engineering, National University, Singapore, Singapore.

Z9.27
Effects of Hydrogen Chemisorption on the Structure of Carbon Nanotubes. Andre Rodrigues Muniz1, Tejinder Singh1, Michael J Behr2, Eray S Aydil2 and Dimitrios Maroudas1; 1Department of Chemical Engineering, University of Massachusetts at Amherst, Amherst, Massachusetts; 2Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota.

Z9.28
Ab initio Determination of Intrinsic Diffusion Coefficients in Uranium Dioxide. Marjorie Bertolus, Boris Dorado, Michel Freyss, Julien Durinck, Serge Maillard and Philippe Garcia; CEA, DEN, DEC/SESC, Centre de Cadarache, Saint-Paul-lez-Durance, France.

Z9.29
Abstract Withdrawn

Z9.30
Structural and Energetic Behavior of Pd-Pt Nanoalloy Clusters with 98 Atoms: A Computational Study Alvaro Posada-Amarillas1, Lauro O Paz-Borbon2, Thomas V Mortimer-Jones2, Roy L Johnston2, Giovanni Barcaro3 and Alessandro Fortunelli3; 1Dept de Investigación en Física, Universidad de Sonora, Hermosillo, Sonora, Mexico; 2School of Chemistry, University of Birmingham, Birmingham, United Kingdom; 3Istituto per i Processi Chimico-Fisici, Consiglio Nazionale delle Ricerche, Pisa, Italy.

Z9.31
Electronic Structure Characterization of Size-expanded DNA Bases and the Effect of Substituents. Alvaro Vazquez-Mayagoita2, Oscar Huertas3, Giorgia Brancolini5, Modesto Orozco4, Bobby G Sumpter1, F. Javier Luque3, Rosa Di Felice5 and Miguel Fuentes-Cabrera1; 1Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee; 2Department of Chemistry, University of Tennessee, Knoxville, Tennessee; 3Departament de Fisicoquimica, Univesitat de Barcelona, Barcelona, Spain; 4Institut de Recerca Biomedica, Parc Cientific de Barcelona, Barcelona, Spain; 5Istituto Nazionale per la Fisica della Materia, University of Modena and Reggi o Emilia, Modena, Italy.

Z9.32
Diameter Dependence of Aligned Growth of Carbon Nanotubes on a-Plane Sapphire Substrates Alexander Badmaev, Koungmin Ryu, Xiaolei Liu, Song Han and Chongwu Zhou; Electrical Engineering, University of Southern California, LA, California.

Z9.33
Modeling DNA Functionalized Nanoparticles One-Sun Lee and George C Schatz; Chemistry, Northwestern University, Evanston, Illinois.

Z9.34
Peak/Plateau Strength in Nanoscale Multilayer Thin Films: Constrained vs Unconstrained Dislocation Nucleation Qizhen Li1 and Peter M Anderson2; 1University of Nevada, Reno, Reno, Nevada; 2The Ohio State University, Columbus, Ohio.

Z9.35
Experiments and modeling of clay-interlayer-polymer interactions in Polymer Clay Nanocomposites : A multiscale modeling Approach. Kalpana S Katti, Dinesh R Katti, Debashis Sikdar, Priyanthi M Amarasinghe and Shashindra M Pradhan; North Dakota State University, Fargo, North Dakota.

Z9.36
Abstract Withdrawn

Z9.37
Parallel Polarizability of Metallic Carbon Nanotubes. Trinh Vo, Paul von Allmen and Anupama B Kaul; NASA-Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California.

Z9.38
Exploring Basics of Atomic Force Microscopy with the Computer Simulator. Sergey Belikov1 and Sergei Magonov2; 1MikroMasch USA, Santa Barbara, California; 2Agilent Technologies, Chandler, Arizona.

Z9.39
Abstract Withdrawn

Z9.40
Graphene Ribbon Turned into Double-helix, and Other Spontaneous Warping. Ksenia Bets and Boris I Yakobson; MEMS, Rice University, Houston, Texas.

Z9.41
First-Principles Calculation of Carrier Scattering, Mobility, and Lifetimes in Semiconductors. Vincenzo Lordi, Paul Erhart, Daniel Aberg and Kuang-Jen Wu; Lawrence Livermore National Lab, Livermore, California.

Z9.42
Abstract Withdrawn

Z9.43
Abstract Withdrawn

Z9.44
Abstract Withdrawn


 

SESSION Z10: Frontier of Electronics II
Chair: Sadasivan Shankar
Friday Morning, April 17, 2009
Room 2000 (Moscone West)

8:30 AM *Z10.1
Modeling Challenges for Emerging Research Devices and Materials Michael Garner, Technology Strategy, Intel Corp., Santa Clara, California.

9:00 AM Z10.2
Atomic and electronic structure of Ge-Sb-Te Phase Change materials. Jean-Yves Raty1, Céline Otjacques1, Jean-Pierre Gaspard1 and Christophe Bichara2; 1Physics, University of Liege, Sart-Tilman, Belgium; 2Centre Interdisciplinaire de Nanosciences de Marseille, CNRS - University Aix-Marseille, Marseille, France.

9:15 AM Z10.3
Predictive Modeling of Phase Change Materials for Novel Memories: Exploiting Theoretical and Experimental Synergy. Glenn J. Martyna, Physical Sciences, IBM Research, Yorktown Heights, New York.

9:30 AM BREAK

10:00 AM Z10.4
Ta-N Compounds as Diffusion Barrier Materials: A First-principles Study. Yi Zhao1, Gang Lu1 and Shankar Sadasivan2; 1Department of physics and astronomy, California State University Northridge, Northridge, California; 2Design and Technology Solutions, Technology and Manufacturing Group, Intel Corporation, Santa Clara, California.

10:15 AM Z10.5
Electronic Confinement at Carbon Nanotube Heterojunctions: Theory and Experiment Bhupesh Chandra1, Joydeep Bhattacharjee2, Meninder Purewal3, Young-Woo Son5, Yang Wu4, Mingyuan Huang1, Hugen Yan4, Tony F Heinz4, Philip Kim4, James Hone1 and Jeffrey B Neaton2; 1Department of Mechanical Engineering, Columbia University, New York, California; 2Theory Facility, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California; 3Department of Applied Physics and Applied Mathematic, Columbia University, New York, California; 4Department of Physics, Columbia University, New York, California; 5Korea Institute for Advanced Study, Seoul, Korea, South.

10:30 AM Z10.6
A New Hybrid Methodology Approach to Estimate Interface Adhesion. Chang Sun Kong1,2, Michael G Haverty1, Harsono Simka1, Sadasivan Shankar1 and Krishna Rajan2; 1Design and Technology Solutions - Technology and Manufacturing Group, Intel Corp., Santa Clara, California; 2Department of Materials Science and Engineering, Iowa State University, Ames, Iowa.

10:45 AM Z10.7
Simulation of Transient Quantum Transport in Nanodevices. Paul von Allmen and Trinh Vo; NASA - Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California.

11:00 AM Z10.8
Abstract Withdrawn

11:15 AM Z10.9
DFT Investigation of Transition-metal Monatomic Strings Anchored on Boron-doped Carbon Nanotubes. Wei An and Heath C Turner; Department of Chemical and Biological Engineering, University of Alabama, Tuscaloosa, Alabama.

11:30 AM Z10.10
Insights from Simulation on the Electronic and Thermodynamic Properties of Novel Light-metal Amidoboranes. Stephen Shevlin, Boutheina Kerkeni and Zheng X. Guo; Chemistry, University College London, London, United Kingdom. 



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