Ba_8Si_(46)、Ba_8Cu_6Si_(40)和Ba_8Au_6Si_(40)电子特性的研究
Journal of Atomic and Molecular Physics(2008)
Abstract
布居分析和态密度结果均表明,Ba8Si46化合物中Ba原子6s轨道上电子一部分向5d轨道转移,另一部分向笼上Si原子3p轨道转移.对于Ba8Cu6Si40、Ba8Au6Si40分析结果表明,由于Cu(Au)向Si转移部分电子,导致了Cu(Au)-6c与Si-24k原子间成键由共价键趋向离子键.带结构的分析表明三者均为弱金属,其中Ba8Cu6Si40和Ba8Au6Si40的导电能力更强一些.
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Key words
electronic structure,clathrate,density function theory
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