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Molecular dynamics simulations of stretched gold nanowires: The relative utility of different semiempirical potentials.
- Source :
- Journal of Chemical Physics; 4/14/2007, Vol. 126 Issue 14, p144707, 6p, 3 Diagrams, 1 Chart, 2 Graphs
- Publication Year :
- 2007
-
Abstract
- The mechanical elongation of a finite gold nanowire has been studied by molecular dynamics simulations using different semiempirical potentials for transition metals. These potentials have been widely used to study the mechanical properties of finite metal clusters. Combining with density functional theory calculations along several atomic-configuration trajectories predicted by different semiempirical potentials, the authors conclude that the second-moment approximation of the tight-binding scheme (TB-SMA) potential is the most suitable one to describe the energetics of finite Au clusters. They find that for the selected geometries of Au wires studied in this work, the ductile elongation of Au nanowires along the [001] direction predicted by the TB-SMA potential is largely independent of temperature in the range of 0.01–298 K. The elongation leads to the formation of monatomic chains, as has been observed experimentally. The calculated force-versus-elongation curve is remarkably consistent with available experimental results. [ABSTRACT FROM AUTHOR]
- Subjects :
- NANOWIRES
MOLECULAR dynamics
GOLD
SIMULATION methods & models
DENSITY functionals
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 126
- Issue :
- 14
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 25038606
- Full Text :
- https://doi.org/10.1063/1.2717162