A tight-binding molecular dynamics study of NimSin binary clusters
作者： Antonis N. Andriotis , Madhu Menon , George E. Froudakis , Zacharias Fthenakis , J.E. Lowther
DOI: 10.1016/S0009-2614(98)00665-4
关键词: Molecular dynamics 、 Electronic band structure 、 Tight binding 、 Ab initio 、 Dimer 、 Molecular physics 、 Parametrization 、 Binary number 、 Basis (linear algebra) 、 Chemistry
摘要: Abstract A transferable tight-binding parametrization of the Ni–Si interactions, from small binary Ni m Si n clusters to bulk NiSi 2 , is presented within a minimal parameter basis. The data base for fitting parameters obtained (i) ab initio results dimer using density functional method and single, double triple coupled method, (ii) band structure . incorporated into molecular dynamics scheme study medium size clusters. Our are in very good agreement with experiment.
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