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铁道科学与工程学报

JOURNAL OF RAILWAY SCIENCE AND ENGINEERING

Vol. 10    No. 1    February 2000

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Computer simulation of Au clusters properties①
ZHOU Ji-cheng(周继承)1, HE Hong-bo(何红波)1, LI Yi-bing(李义兵)1, HUANG Bai-yun(黄伯云)2

1. Materials Research Institute, Changsha Railway University,
Changsha 410075, P.R.China;
2. State Key Lab for Powder Metallurgy, Central South University of Technology,
Changsha 410083, P.R.China

Abstract:An alternate approach to parametrizing the expression for the total energy of Au clusters within the secondmoment approximation (SMA) of the tight-binding (TB) theory has been described. A type of many-body interatomic potential for Au from first-principle’s calculations has been constructed. The key of the approach is adjusting the totalenergy expression of the TB-SMA method to augmented-plane-wave (APW) total-energy results. The lattice constant, melting temperature, and the bulk modulus are in agreement with available experimental values. The method and results of Au cluster properties are shown to be very useful and suitable in describing the clusters and bulk metals.

 

Key words: computer simulation; Au cluster properties; tight-binding theory

ISSN 1672-7029
CN 43-1423/U

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