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Molecular-dynamics simulations of gold clusters
Date
2001-01-01
Author
Bastug, T
Hirata, M
Varga, S
Fricke, B
Erkoç, Şakir
Mukoyama, T
Metadata
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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Structural stability and energetics of gold microclusters Aun (n=313,19–555) have been investigated by molecular-dynamics simulations. A model potential energy function has been parametrized for the gold element by using the dimer interaction potential energy profile of the Au2, which is calculated by relativistic density functional method. Stable structures of the microclusters for (n=3–13) have been determined by a molecular-dynamics simulation. It has been found that gold microclusters prefer to form three-dimensional compact structures. Molecular-dynamics simulations have also been performed for spherical gold clusters generated from fcc crystal structure with sizes (n=19–555 ).
Subject Keywords
Gold clusters
,
Molecular dynamics
,
Density functional
URI
https://hdl.handle.net/11511/55914
Journal
ADVANCES IN QUANTUM CHEMISTRY, VOL 37
Collections
Department of Physics, Article