Nonorthogonal tight-binding molecular-dynamics study of silicon clusters.
Nonorthogonal tight-binding molecular-dynamics study of silicon clusters.
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硅团簇的非正交紧束缚分子动力学研究。
DOI：
10.1103/physrevb.47.12754
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发表时间：
1993
期刊：
影响因子：
--
通讯作者：
Subbaswamy
中科院分区：
文献类型：
--
作者：
Menon;Subbaswamy
详细介绍了通用参数紧束缚分子动力学技术，用于获得小硅团簇的平衡几何结构、能量和振动频率。对于尺寸高达 N=10 的团簇的最低能量结构，该方案与从头算结果完全一致（对此从头算结果可用）。频率分析表明，即使对于小簇，为了获得合理的估计，包括非正交性的影响也很重要。
A universal-parameter tight-binding molecular-dynamics technique is detailed and used to obtain equilibrium geometries, energies, and vibrational frequencies of small silicon clusters. With this scheme there is complete agreement with ab initio results for the lowest-energy structures of clusters of size up to N=10 (for which ab initio results are available). The frequency analysis shows that it is important to include the effects of nonorthogonality in order to obtain reasonable estimates even for small clusters.