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 September, 2009 -- Electromechanics on the Nanometer Scale: Emerging Phenomena, Devices, and Applications

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 Volume 1224
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 June 2009 -- Nanofunctional Materials in Cancer Research: Challenges, Novel Methods, and Emerging Applications

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 May 2009 -- Nonpolar and Semipolar Group III Nitride-Based Materials

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 March 2009 -- Atomistic Simulations of Mechanics of Nanostructures

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 Volume 1191
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Author(s):
Neil Drummond, Andrew Williamson, Richard Needs, Giulia Galli

We have performed density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations of the optoelectronic properties of hydrogen-terminated carbon nanoparticles (diamondoids). Both the QMC and DFT results show that quantum confinement effects disappear in diamondoids larger than 1 nm in diameter, which have optical gaps below that of bulk diamond. Furthermore, our QMC calculations predict a negative electron affinity for diamondoids up to 1 nm in diameter. Both these properties result from the delocalized nature of the lowest unoccupied molecular orbital.

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Track ID:
Paper #: 0958-L09-04
DOI: