W原子链的结构稳定性和电子性质

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.

Structural Stability and Electronic Structures of W Atomic Chains

The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.The calculations show that tungsten can form planar chains in linear-,zigzag-,dimer-and ladder-form one-dimensional structures.The most stable one among the studied structures are the zigzag-form linear chain,and all the other structures are metastable.The relative structural stability,the electronic energy bands,the density of states and the charge densities are discussed based on the ab initio calculations and the Jahn-Teller effects.