Meetings & Events

 

Spring 2009 Logo2009 MRS Spring Meeting & Exhibit



April 13-17, 2009
| San Francisco
Meeting Chairs: Paul R. Besser, Peter Fratzl, Nicola Spaldin, Terry M. Tritt

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

2009-04-14   Show All Abstracts

Symposium Organizers

Giulia Galli University of California-Davis
Duane Johnson University of Illinois, Urbana-Champaign
Mark Hybertsen Brookhaven National Laboratory
Sadasivan Shankar Intel Corporation
Z1: Interface Issues in Catalysis, Fuel Cells and Hydrogen Storage Materials
Session Chairs
Annabella Selloni
Tuesday AM, April 14, 2009
Room 2000 (Moscone West)

9:30 AM - **Z1.1
Chemistry, Electrochemistry, & Photoelectrochemistry of Si Surfaces.

Nathan Lewis 1
1 Chemistry, California Institute of Technology, Pasadena, California, United States

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10:00 AM - **Z1.2
New Materials for Energy Conversion: Fundamental Insights and Improvements from Theoretical Calculations.

Jeffrey Grossman 1
1 Berkeley Nanoscience and Nanoengineering Institute, University of California, Berkeley, Berkeley, California, United States

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10:30 AM - Z1.3
DFT Study of the Effect of Alumina Support on Pt Catalytic Activity.

Jennifer Synowczynski 1 , Jan Andzelm 1 , Dionisios Vlachos 2
1 , U.S. Army Research Laboratory, Aberdeen Proving Grounds, Maryland, United States, 2 , University of Delaware, Newark, Delaware, United States

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10:45 AM - Z1.4
Atomic-Scale Analysis of Equilibrium Surface Segregation in Ternary Compound (III-V and II-VI) Semiconductor Nanostructures

Sumeet Pandey 1 , Tejinder Singh 1 , Dimitrios Maroudas 1
1 Department of Chemical Engineering, University of Massachusetts - Amherst, Amherst, Massachusetts, United States

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11:00 AM - *
break

11:30 AM - **Z1.5
What do we Know about Electrocatalysis in Solid State Fuel Cells?

Sossina Haile 1
1 Materials Science, California Institute of Technolog, Pasadena, California, United States

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12:00 PM - Z1.6
Modeling the Sorption Dynamics of AlH3 using a Reactive Force Field.

Julius Ojwang 1 , Adri van Duin 3 2 , William Goddard 2 , Gert Kramer 1 , Rutger van Santen 1
1 Chemistry, Eindhoven University of Technology, Eindhoven Netherlands, 3 Mechanical and Nuclear Engineering, Penn State University, University Park, Pennsylvania, United States, 2 Materials and Process Simulation Center, California Institute of Technology (Caltech), Pasadena, California, United States

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12:15 PM - Z1.7
Proton Transfer in Monoclinic Zirconia and Yttrium-Doped Monoclinic Zirconia: A Theoretical Study.

Yves Mantz 1 , Randall Gemmen 1
1 , DOE National Energy Technology Laboratory, Morgantown, West Virginia, United States

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12:30 PM - **Z1.8
Computational Discovery of Novel Hydrogen Storage Materials and Reactions

Christopher Wolverton 1
1 Materials Science and Engineering, Northwestern University, Evanston, Illinois, United States

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

2:30 PM - **Z2.1
Materials-related Aspects of TiO2-based Photocatalysis.

Annabella Selloni 1
1 Chemistry, Princeton University, Princeton, New Jersey, United States

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3:00 PM - Z2.2
Molecular Dynamics Simulations of Water Dynamics on Titanium Oxide.

Paul Kent 1 , Nitin Kumar 2 , Jorge Sofo 2 3
1 Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States, 2 Department of Physics, Penn State University, University Park, Pennsylvania, United States, 3 Materials Research Institute, Penn State University, University Park, Pennsylvania, United States

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3:15 PM - **Z2.3
Towards a Predictive First Principles Understanding of Water-sold Interfaces.

Angelos Michaelides 1
1 London Centre for Nanotechnology, University College London, London United Kingdom

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3:45 PM - Z2.4
Water Chemistry and Manipulation on Alkaline Earth Halide Surfaces.

Adam Foster 1 , Tom Trevethan 3 , Sabine Hirth 2 , Michael Reichling 2 , Alexander Shluger 3
1 Laboratory of Physics, Helsinki University of Technology, Helsinki Finland, 3 Department of Physics and Astronomy, University College London, London United Kingdom, 2 Fachbereich Physik, Universität Osnabrück, Osnabrück Germany

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4:00 PM - *
break

4:30 PM - **Z2.5
Organic Semiconductors: Computational Chemistry Aided Understanding of Basic Concepts and Design of New Materials.

Jean-Luc Bredas 1
1 Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia, United States

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5:00 PM - Z2.6
Monte-Carlo Simulations of PdAu Bimetallic Alloy Surface under Realistic CO Coverage.

Bin Shan 1 , Jangsuk Hyun 1 , Neeti Kapur 1 , Sang Yang 1 , Kyeongjae Cho 2
1 Computational Nanoscience, Nanostellar Inc, Redwood City, California, United States, 2 Department of Materials Science and Engineering and Department of Physics, University of Texas at Dallas, Richardson, Texas, United States

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5:15 PM - Z2.7
Understanding the Adsorption and Diffusion of Carbon Dioxide in Zeolitic Imidazolate Frameworks: a Computational Study.

Dahuan Liu 1 , Qingyuan Yang 1 , Chongli Zhong 1
1 Dept. of Chem. Eng., Beijing University of Chemical Technology, Beijing China

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2009-04-16   Show All Abstracts

Symposium Organizers

Giulia Galli University of California-Davis
Duane Johnson University of Illinois, Urbana-Champaign
Mark Hybertsen Brookhaven National Laboratory
Sadasivan Shankar Intel Corporation
Z5: Molecular Electronics
Session Chairs
Alessandro Troisi
Thursday AM, April 16, 2009
Room 2000 (Moscone West)

9:15 AM - **Z5.1
Mechanically-Controlled Binary Conductance Switching of a Single-Molecule Junction.

Latha Venkataraman 1
1 Applied Physics, Columbia University, New York, New York, United States

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9:45 AM - Z5.2
First principles studies of single-molecule junctions: Conductance and Mechanically-Controlled Switching.

Su Ying Quek 1 , Hyoung Joon Choi 2 , Steven Louie 3 1 , Mark Hybertsen 4 , Latha Venkataraman 5 6 , J. Neaton 1
1 Molecular Foundry, Lawrence Berkeley National Lab, Berkeley, California, United States, 2 Department of Physics and IPAP, Yonsei University, Seoul Korea (the Republic of), 3 Department of Physics, University of California, Berkeley, Berkeley, California, United States, 4 Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York, United States, 5 Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York, United States, 6 Center for Electron Transport in Nanostructures, Columbia University, New York, New York, United States

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10:00 AM - Z5.3
Simultaneous Force and Conductance Measurements of Single Molecule Junctions

Michael Frei 1 , Maria Kamenetska 1 2 , Max Koentopp 2 , Mark Hybertsen 3 , Latha Venkataraman 1 2
1 Applied Physics and Applied Mathematics, Columbia University, New York, New York, United States, 2 Center for Integrated Science and Engineering, Columbia University, New York, New York, United States, 3 Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York, United States

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10:15 AM - Z5.4
Simulation and Measurement of Phosphine and Amine Linked Single Molecule Junction Evolution Under Stress.

Max Koentopp 1 , Mark Hybertsen 2 , Marie Kamenetska 3 , Adam Whalley 4 , Young Park 4 , Michael Steigerwald 4 , Colin Nuckolls 4 , Latha Venkataraman 3
1 Center for Integrated Science and Engineering, Columbia University, New York, New York, United States, 2 Center for Functional Nanomaterials, Brookhaven National Laboratories, Upton, New York, United States, 3 Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York, United States, 4 Department of Chemistry, Columbia University, New York, New York, United States

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10:30 AM - Z5.5
First-Principles Studies of Covalently-Bonded Aromatic Molecules on Gold using a GW Approach.

Isaac Tamblyn 1 , Su Ying Quek 2 , Stanimir Bonev 1 , Jeffrey Neaton 2
1 Physics, Dalhousie University, Halifax, Nova Scotia, Canada, 2 Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California, United States

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11:00 AM - *
break

Z7: Frontier of Electronics I
Session Chairs
Mark Hybertsen
Thursday PM, April 16, 2009
Room 2000 (Moscone West)

2:30 PM - *
*Z7.1 Transferred to *Z2.5

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3:00 PM - **Z7.2
Modelling Charge Transport in Molecular Crystals, Polymers and Liquid Crystals.

Alessandro Troisi 1 , David Cheung 1 , David McMahon 1 , Denis Andrienko 2
1 Department of Chemistry, University of Warwick, Coventry United Kingdom, 2 , Max Planck Institute for Polymer Research, Mainz Germany

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3:30 PM - Z7.3
Numerical Formulation of the Effective Medium Approximation: Illustrative Examples and Application to Organic Semiconductors.

Peter Graf 1 , Muhammet Kose 1 , Kwiseon Kim 1
1 , National Renewable Energy Laboratory, Golden, Colorado, United States

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3:45 PM - **Z7.4
The Physics and Technology of Nanonet Electronics: A Bottom-up Perspective of Carrier Transport in Soft Material.

Muhammad Alam 1
1 , Purdue University, West Lafayette, Indiana, United States

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4:15 PM -
break

Z8: Mesoscale Phenomena
Session Chairs
Krishna Rajan
Thursday PM, April 16, 2009
Room 2000 (Moscone West)

4:30 PM - Z8.1
Discrete Dislocation Dynamics Simulation of the Anisotropic Mechanical Properties of Iron and Steel at High Temperature.

Steve Fitzgerald 1 , Sylvie Aubry 2 , Wei Cai 2 , Sergei Dudarev 1
1 Theory and Modelling, EURATOM/UKAEA Fusion Association, Abingdon, Oxfordshire, United Kingdom, 2 Dept. of Mechanical Engineering, Stanford University, Palo Alto, California, United States

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4:45 PM - Z8.2
Impact of the Surrounding Network on the Si-O Bond-Breakage Energetics.

Stanislav Tyaginov 1 , Viktor Sverdlov 2 , Wolfgang Goes 1 , Philipp Schwaha 2 , Rene Heinzl 2 , Franz Stimpfl 2 , Tibor Grasser 1
1 Christian Doppler Laboratory for TCAD at the Institute for Microelectronics , TU Wien, Vienna Austria, 2 Institute for Microelectronics , TU Wien, Vienna Austria

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5:00 PM - Z8.3
Theoretical Study of the Mobility of Perfect Dislocations in Silicon.

Laurent Pizzagalli 1 , Andreas Pedersen 2 , Andri Arnaldsson 2 , Hannes Jonsson 2 , Jean-Luc Demenet 1 , Jacques Rabier 1
1 , PhyMat - CNRS, Futuroscope Chasseneuil France, 2 Faculty of Sciences, University of Iceland, Reykjavik Iceland

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5:15 PM - Z8.4
Close-Range Dislocation Interactions and Plasticity in Small Volumes

Amine Benzerga 1
1 Aerospace, Texas A&M University, College Station, Texas, United States

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5:30 PM - Z8.5
Search for New High Performance Piezoelectrics for Thin Film and Nano-Scale Applications.

Panchapakesan Ganesh 1 , Ronald Cohen 1
1 Geophysical Laboratory, Carnegie Institution of Wahsington, Washington, District of Columbia, United States

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5:45 PM - Z8.6
Atomistically Informed Continuum Modeling of Beta-solenoid Protein Structures.

Sinan Keten 1 , J. Fernando Rodriguez Alvarado 2 , Markus Buehler 1
1 Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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

9:00 PM - Z9.12
Determination of Surface Structure of Cleaved (001) USb2 Single Crystal Surface.

Shao-Ping Chen 1 , Marilyn Hawley 2 , Phil. Van Stockum 3 , Hari Manoharan 3 , Eric Bauer 4
1 Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, United States, 2 Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico, United States, 3 Department of Physics and Stanford Institute for Materials and Energy Sciences, Stanford University, stanford, California, United States, 4 Mterials Pysics and Applications, Los Alamos National Laboratory, Los Alamos, New Mexico, United States

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9:00 PM - Z9.13
Phenol Cluster Adsorption onto Single-Walled Carbon Nanotube: a Quantum Mechanical Level Study.

Wenjie Fan 1 , Jun Zeng 2 3 , Ruiqin Zhang 1
1 Centre of Super-Diamond and Advanced Films (COSDAF) & Department of Physics and Materials Science, City University of Hongkong, Hong Kong China, 2 , MedChemSoft Solutions Pty Ltd, Melbourne, Victoria, Australia, 3 College of Chemistry, Sichuan University, Chengdu, Sichuan, China

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9:00 PM - Z9.14
Onset Of Plasticity In Materials At The Nanometer Scale: The Role Of Surface Defects.

Pierre Hirel 1 , Julien Godet 1 , Sandrine Brochard 1 , Laurent Pizzagalli 1
1 , PhyMat - CNRS, Futuroscope Chasseneuil France

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9:00 PM - Z9.15
Atomic Structure of {001} Hydrogen Induced Platelets in Germanium From First-principles Calculations and High-Resolution Transmission Electron Microscopy.

Marie-Laure David 1 , Laurent Pizzagalli 1 , Frederic Pailloux 1 , Jean-Francois Barbot 1
1 , PhyMat - CNRS, Futuroscope Chasseneuil France

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9:00 PM - Z9.16
Mixed Ab-initio Quantum Mechanical/Monte Carlo Calculations to Probe Electronic Correlations in Graphite and Graphene Nanostructures.

Simone Taioli 1 , Stefano Simonucci 3 , Lucia Calliari 1 , Massimiliano Filippi 1 , Maria Merlyne De Souza 2 , Maurizio Dapor 1
1 Computational and Theoretical physics, Center for Materials and Microsystems, Trento Italy, 3 Department of Physics, University of Camerino, Camerino Italy, 2 Electrical and Electronic Engineering, The University of Sheffield, Sheffield United Kingdom

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9:00 PM - Z9.17
Simulation and Experiments of Fracture in Hybrid Organic-Inorganic Glasses

Mark Oliver 1 , Reinhold Dauskardt 1
1 Materials Science and Engineering, Stanford University, Stanford, California, United States

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9:00 PM - Z9.18
DFT-Based FEM Analysis on Extreme Elastic Deformation Behavior of Diamond Crystals.

Hajime Kimizuka 1 , Naohiro Toda 1 2 , Shigenobu Ogata 1
1 Department of Mechanical Science and Bioengineering, Graduate School of Engineering Science, Osaka University, Osaka Japan, 2 Super Hard Materials Development Department, Sumitomo Electric Hardmetal Corp., Hyogo Japan

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9:00 PM - Z9.19
An Interactive Software Package for Simulating Nanoscale Patterning on a Solid Substrate.

Michael Wang 1
1 , Albuquerque Academy, Albuquerque, New Mexico, United States

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9:00 PM - Z9.2
Morphological Stability of Epitaxial Core-shell Nanostructures: Nanowires and Nanoparticles.

Moneesh Upmanyu 1 , Hailong Wang 1 , Cristian Ciobanu 1
1 Engineering Division, Materials Science Program, Colorado School of Mines, Golden, Colorado, United States

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9:00 PM - Z9.20
Polyanion Conduction Mechanism in Solid Scandium Tungstate.

Zhou Yongkai 1 , Stefan Adams 1 , Arkady Neiman 2
1 Mater. Science and Eng. , Nat. University of Singapore, Singapore Singapore, 2 Chemical Department, Ural State University, Ekaterinburg Russian Federation

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9:00 PM - Z9.21
Accurate ab initio Calculations of Methane Dimer Interaction Energies and Molecular Dynamics Simulation of Fluid Methane.

Arvin Huang-Te Li 1 , Sheng Der Chao 1
1 Institute of Applied Mechanics, National Taiwan University , Taipei Taiwan

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9:00 PM - Z9.23
A Density Functional Theory Investigation of Polymorphism in ZnO Thin Films.

Benjamin Morgan 1
1 Chemistry, Trinity College, Dublin, Co. Dublin, Ireland

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9:00 PM - Z9.24
Resolving Strain Mystery in Silicon Nanocrystals

Dundar Yilmaz 1 , Ceyhun Bulutay 1 , Tahir Cagin 2
1 Physics, Bilkent University, Ankara Turkey, 2 Chemical Engineering, Texas A&M University, College Station, Texas, United States

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9:00 PM - Z9.26
Size Dependent Elastic Properties of Graphene.

Reddy Damodara 1 , Shenoy Vivek 2 , Yong-Wei Zhang 1 3
1 Large-Scale Complex Systems, Institute of High Performance Computing, Singapore Singapore, 2 Dvision of Engineering, Brown University, Rhode Island, New York, United States, 3 Department of Materials Science and Engineering, National University, Singapore Singapore

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9:00 PM - Z9.27
Effects of Hydrogen Chemisorption on the Structure of Carbon Nanotubes.

Andre Muniz 1 , Tejinder Singh 1 , Michael Behr 2 , Eray Aydil 2 , Dimitrios Maroudas 1
1 Department of Chemical Engineering, University of Massachusetts at Amherst, Amherst, Massachusetts, United States, 2 Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota, United States

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9:00 PM - Z9.28
Ab initio Determination of Intrinsic Diffusion Coefficients in Uranium Dioxide.

Marjorie Bertolus 1 , Boris Dorado 1 , Michel Freyss 1 , Julien Durinck 1 , Serge Maillard 1 , Philippe Garcia 1
1 , CEA, DEN, DEC/SESC, Centre de Cadarache, Saint-Paul-lez-Durance France

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9:00 PM - Z9.3
Atomic Ordering in Nano-layered FePt: Multiscale Monte Carlo Simulation.

Rafal Kozubski 1 , Miroslaw Kozlowski 1 , Jan Wrobel 2 , Tomasz Wejrzanowski 2 , Krzysztof Kurzydlowski 2 , Christine Goyhenex 3 , Veronique Pierron-Bohnes 3 , Marcus Rennhofer 4 , Savko Malinov 5
1 Interdisciplinary Centre for Materials Modelling, M.Smoluchowski Institute of Physics, Jagellonian University, Krakow Poland, 2 Interdisciplinary Centre for Materials Modelling, Faculty of Materials Science and Engineering, Warsaw University of Technology, Warsaw Poland, 3 , IPCMS, Strasbourg France, 4 Faculty of Physics, University Vienna, Vienna Austria, 5 School of Mechanical and Aerospace Engineering, Queen's University Belfast, Belfast United Kingdom

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9:00 PM - Z9.30
Structural and Energetic Behavior of Pd-Pt Nanoalloy Clusters with 98 Atoms: A Computational Study

Alvaro Posada-Amarillas 1 , Lauro Paz-Borbon 2 , Thomas Mortimer-Jones 2 , Roy Johnston 2 , Giovanni Barcaro 3 , Alessandro Fortunelli 3
1 Dept de Investigación en Física, Universidad de Sonora, Hermosillo, Sonora Mexico, 2 School of Chemistry, University of Birmingham, Birmingham United Kingdom, 3 Istituto per i Processi Chimico-Fisici, Consiglio Nazionale delle Ricerche, Pisa Italy

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9:00 PM - Z9.31
Electronic Structure Characterization of Size-expanded DNA Bases and the Effect of Substituents.

Alvaro Vazquez-Mayagoita 2 , Oscar Huertas 3 , Giorgia Brancolini 5 , Modesto Orozco 4 , Bobby Sumpter 1 , F. Javier Luque 3 , Rosa Di Felice 5 , Miguel Fuentes-Cabrera 1
2 Department of Chemistry, University of Tennessee, Knoxville, Tennessee, United States, 3 Departament de Fisicoquimica, Univesitat de Barcelona, Barcelona Spain, 5 Istituto Nazionale per la Fisica della Materia, University of Modena and Reggi o Emilia, Modena Italy, 4 Institut de Recerca Biomedica, Parc Cientific de Barcelona, Barcelona Spain, 1 Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

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9:00 PM - Z9.32
Diameter Dependence of Aligned Growth of Carbon Nanotubes on a-Plane Sapphire Substrates

Alexander Badmaev 1 , Koungmin Ryu 1 , Xiaolei Liu 1 , Song Han 1 , Chongwu Zhou 1
1 Electrical Engineering, University of Southern California, LA, California, United States

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9:00 PM - Z9.33
Modeling DNA Functionalized Nanoparticles

One-Sun Lee 1 , George Schatz 1
1 Chemistry , Northwestern University, Evanston, Illinois, United States

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9:00 PM - Z9.34
Peak/Plateau Strength in Nanoscale Multilayer Thin Films: Constrained vs Unconstrained Dislocation Nucleation

Qizhen Li 1 , Peter Anderson 2
1 , University of Nevada, Reno, Reno, Nevada, United States, 2 , The Ohio State University, Columbus, Ohio, United States

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9:00 PM - Z9.35
Experiments and modeling of clay-interlayer-polymer interactions in Polymer Clay Nanocomposites : A multiscale modeling Approach.

Kalpana Katti 1 , Dinesh Katti 1 , Debashis Sikdar 1 , Priyanthi Amarasinghe 1 , Shashindra Pradhan 1
1 , North Dakota State University, Fargo, North Dakota, United States

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9:00 PM - Z9.37
Parallel Polarizability of Metallic Carbon Nanotubes.

Trinh Vo 1 , Paul von Allmen 1 , Anupama Kaul 1
1 NASA-Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California, United States

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9:00 PM - Z9.38
Exploring Basics of Atomic Force Microscopy with the Computer Simulator.

Sergey Belikov 1 , Sergei Magonov 2
1 , MikroMasch USA, Santa Barbara, California, United States, 2 , Agilent Technologies, Chandler, Arizona, United States

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9:00 PM - Z9.4
Towards Single Molecule Detection on Graphene: What we Can Learn from ab initio Studies.

Thomas Connolly 1 , David Carey 1
1 , University of Surrey, Guildford United Kingdom

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9:00 PM - Z9.40
Graphene Ribbon Turned into Double-helix, and Other Spontaneous Warping.

Ksenia Bets 1 , Boris Yakobson 1
1 MEMS, Rice University, Houston, Texas, United States

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9:00 PM - Z9.41
First-Principles Calculation of Carrier Scattering, Mobility, and Lifetimes in Semiconductors.

Vincenzo Lordi 1 , Paul Erhart 1 , Daniel Aberg 1 , Kuang-Jen Wu 1
1 , Lawrence Livermore National Lab, Livermore, California, United States

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9:00 PM - Z9.5
Trends of Nanoclusters' Growth by Physical Vapour Deposition Studied by Atomistic Simulation.

Abuhanif Bhuiyan 1 2 , Steven Dew 1 , Maria Stepanova 2
1 ECE, University of Alberta, Edmonton, Alberta, Canada, 2 , National Institute for Nanotechnology, Edmonton, Alberta, Canada

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9:00 PM - Z9.6
A Mie-based Simulation Study on Spectral and Angular Radiation Properties of Gold-silica-gold Multilayer Nanoshells.

Ying Hu 1 , Ryan Fleming 1 , Vengadesan Nammalvar 1 , Rebekah Drezek 1 2
1 Bioengineering, Rice University, Houston, Texas, United States, 2 Electrical and Computer Engineering, Rice University, Houston, Texas, United States

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9:00 PM - Z9.8
Three Dimensional Dynamics Simulator for Sintering and Grain Growth Based on Quantum Chemical Molecular Dynamics.

Ai Suzuki 1 , Katsuyoshi Nakamura 2 , Ryo Sato 2 , Kotaro Okushi 2 , Michihisa Koyama 2 , Hideyuki Tsuboi 2 , Nozomu Hatakeyama 2 , Akira Endou 2 , Hiromitsu Takaba 2 , Carlos. A. Del Carpio 2 , Momoji Kubo 3 , Akira Miyamoto 1 2
1 New Industry Creation Hatchery Center(NICHe), Tohoku University, Sendai Japan, 2 Department of Chemical Engineering & Applied Chemistry, Tohoku University, Sendai Japan, 3 Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, Sendai Japan

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9:00 PM - Z9.9
Accurate Determination of Donor Levels in Si Nanowires.

Adam Gali 1 , Balint Aradi 2 , Thomas Frauenheim 2 , Riccardo Rurali 3
1 Department of Atomic Physics, Budapest University of Technology and Economics, Budapest Hungary, 2 , Bremen Center for Computational Materials Science, Bremen University, Bremen Germany, 3 , Universitat Autonoma de Barcelona, Barcelona Spain

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9:00 PM -
Z9.10 Transferred to Z8.2

9:00 PM -
Z9.1 Transferred to Z1.3

2009-04-17   Show All Abstracts

Symposium Organizers

Giulia Galli University of California-Davis
Duane Johnson University of Illinois, Urbana-Champaign
Mark Hybertsen Brookhaven National Laboratory
Sadasivan Shankar Intel Corporation
Z10: Frontier of Electronics II
Session Chairs
Sadasivan Shankar
Friday AM, April 17, 2009
Room 2000 (Moscone West)

9:30 AM - **Z10.1
Modeling Challenges for Emerging Research Devices and Materials

Michael Garner 1
1 Technology Strategy, Intel Corp., Santa Clara, California, United States

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10:00 AM - Z10.2
Atomic and electronic structure of Ge-Sb-Te Phase Change materials.

Jean-Yves Raty 1 , Celine Otjacques 1 , Jean-Pierre Gaspard 1 , Christophe Bichara 2
1 Physics, University of Liege, Sart-Tilman Belgium, 2 Centre Interdisciplinaire de Nanosciences de Marseille, CNRS - University Aix-Marseille, Marseille France

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10:15 AM - Z10.3
Predictive Modeling of Phase Change Materials for Novel Memories: Exploiting Theoretical and Experimental Synergy.

Glenn Martyna 1
1 Physical Sciences, IBM Research, Yorktown Heights, New York, United States

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10:30 AM - *
break

11:00 AM - Z10.4
Ta-N Compounds as Diffusion Barrier Materials: A First-principles Study.

Yi Zhao 1 , Gang Lu 1 , Shankar Sadasivan 2
1 Department of physics and astronomy, California State University Northridge, Northridge, California, United States, 2 Design and Technology Solutions, Technology and Manufacturing Group, Intel Corporation, Santa Clara, California, United States

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11:15 AM - Z10.5
Electronic Confinement at Carbon Nanotube Heterojunctions: Theory and Experiment

Bhupesh Chandra 1 , Joydeep Bhattacharjee 2 , Meninder Purewal 3 , Young-Woo Son 5 , Yang Wu 4 , Mingyuan Huang 1 , Hugen Yan 4 , Tony Heinz 4 , Philip Kim 4 , James Hone 1 , Jeffrey Neaton 2
1 Department of Mechanical Engineering, Columbia University, New York, California, United States, 2 Theory Facility, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California, United States, 3 Department of Applied Physics and Applied Mathematic, Columbia University, New York, California, United States, 5 , Korea Institute for Advanced Study, Seoul Korea (the Republic of), 4 Department of Physics, Columbia University, New York, California, United States

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11:30 AM - Z10.6
A New Hybrid Methodology Approach to Estimate Interface Adhesion.

Chang Sun Kong 1 2 , Michael Haverty 1 , Harsono Simka 1 , Sadasivan Shankar 1 , Krishna Rajan 2
1 Design and Technology Solutions - Technology and Manufacturing Group, Intel Corp., Santa Clara, California, United States, 2 Department of Materials Science and Engineering, Iowa State University, Ames, Iowa, United States

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11:45 AM - Z10.7
Simulation of Transient Quantum Transport in Nanodevices.

Paul von Allmen 1 , Trinh Vo 1
1 NASA - Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California, United States

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12:15 PM - Z10.9
DFT Investigation of Transition-metal Monatomic Strings Anchored on Boron-doped Carbon Nanotubes.

Wei An 1 , Heath Turner 1
1 Department of Chemical and Biological Engineering, University of Alabama, Tuscaloosa, Alabama, United States

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12:30 PM - Z10.10
Insights from Simulation on the Electronic and Thermodynamic Properties of Novel Light-metal Amidoboranes.

Stephen Shevlin 1 , Boutheina Kerkeni 1 , Zheng Guo 1
1 Chemistry, University College London, London United Kingdom

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