Molecular Simulations on the Elongation Dynamics of Gold Nanowires in Vacuum and in Solvents
We report the mechanical elongation of a gold nanowire in vacuum and in solvents via molecular simulation. First, by combining molecular dynamics (MD) simulations with density-functional-theory (DFT) calculations, we demonstrate that the second-moment approximation of the tight-binding (TB-SMA) pote...
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| Format: | Others |
| Language: | en |
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VANDERBILT
2008
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| Online Access: | http://etd.library.vanderbilt.edu/available/etd-03112008-134559/ |