Tight-binding molecular dynamics study of transition metal carbide clusters
作者： Antonis N. Andriotis , Madhu Menon , George E. Froudakis , J.E. Lowther
DOI: 10.1016/S0009-2614(99)00059-7
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摘要: A minimal-parameters basis is used to obtain a transferable tight-binding parametrization of the Ni–C interactions applicable binary NimCn clusters. The data base for fitting parameters obtained from ab initio results small NimCn, n+m⩽4, clusters using density functional method and single, double triple coupled-clusters method. incorporated into molecular dynamics scheme study arbitrary sizes interaction Ni with graphite. Our are in very good agreement experiment.
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