Computer simulation of Au clusters properties

Computer simulation of Au clusters properties

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摘要 An alternate approach to parametrizing the expression for the total energy of Au clusters within the second moment 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 total-energy 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. An alternate approach to parametrizing the expression for the total energy of Bu clusters within the second-moment 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 total energy 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.

作者周继承何红波李义兵黄伯云

出处《中国有色金属学会会刊：英文版》 CSCD 2000年第1期22-24,共3页 Transactions of Nonferrous Metals Society of China

基金 Foundationitem :Projects 69890 2 2 7and 69971 0 0 7supportedbyNationalNaturalScienceFoundationofChinaandprojectsupportedbytheHuo

关键词 COMPUTER simulation AU CLUSTER PROPERTIES TIGHT BINDING theory computer simulation Au cluster properties tight-binding theory

分类号 TG146 [金属学及工艺—金属材料]

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中国有色金属学会会刊：英文版

2000年第1期

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Computer simulation of Au clusters properties

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