Abstract

Structures, stabilities and electronic properties of mixed silicon/vanadium clusters (V₂Si_n; n = 1–10) have been investigated systematically using the CALYPSO structural searching approach and density functional theory calculations. Results indicate two vanadium atoms tend to form V₂ bond encapsulated gradually into silicon cages with the increasing number of silicon atoms. Analyses of stabilities reveal that V₂Si₆ has the highest stability and the doping of two vanadium atoms makes the stabilities of silicon clusters decrease. At last, charge transfer, Mayer bond order, electron localization function, IR and Raman spectrum are operative for characterizing and rationalizing the electronic properties of doped clusters.

Graphical abstract

中文翻译：

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掺杂双金属V 2的Si n（n = 1-10）团簇的结构，稳定性和电子性质：密度泛函研究

摘要

 已经使用CALYPSO结构搜索方法和密度泛函理论计算系统地研究了混合的硅/钒簇（V ₂ Si _n；n = 1-10）的结构，稳定性和电子性质。结果表明，随着硅原子数量的增加，两个钒原子趋于形成逐渐被封装到硅笼中的V ₂键。稳定性分析表明，V ₂ Si ₆具有最高的稳定性，并且两个钒原子的掺杂使硅团簇的稳定性降低。最后，电荷转移，迈耶键阶，电子定位功能，红外光谱和拉曼光谱可用于表征和合理化掺杂簇的电子性质。

图形概要