W原子链的结构稳定性和电子性质Structural Stability and Electronic Structures of W Atomic Chains
沈汉鑫;
摘要(Abstract)：
使用基于密度泛函理论的第一原理平面波赝势法,研究了W原子链的结构稳定性和电子结构性质.计算表明:W原子可以形成线性链、平面之字型、二聚化以及梯子型等一系列的一维链式结构.之字型结构最稳定,其他结构为亚稳定.通过对计算所得的电子结构的讨论,发现这种现象与Peierls畸变有关,同时还讨论了这些结构的相对稳定性以及各链式结构的电子能带、态密度和电荷密度等.
关键词(KeyWords)： W原子链;结构稳定性;电子结构;从头计算
基金项目(Foundation): 福建省自然科学基金资助项目(2006J0226);; 福建省教育厅基金资助项目(JB06164)
作者(Authors): 沈汉鑫;
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