V掺杂Co团簇的结构、反应活性和电子性质
Structure, reactivity and electronic properties of V-doped Co clusters
摘要：
采用基于密度泛函理论的第一性原理方法对V掺杂Co $_{13}$团簇的结构、物理和化学性质进行了详细的研究。我们发现随着V浓度的增加，掺杂团簇的稳定性发生异常变化，这在团簇的能量学和电子性质方面得到了很好的证明。我们的研究解释了实验报道的Co $_{13-m}$ V $_m$簇对H $_2$分子的反应性的非单调变化[J. Phys. Chem. { \bf 94}，2744（1990）]。此外，它提供了有用的洞察簇的几何形状和簇表面上的化学活性位点，这可以帮助设计更好的催化过程。
英文摘要：
Structures, physical and chemical properties of V doped Co$_{13}$ clusters have been studied in detail using density functional theory based first-principles method. We have found anomalous variation in stability of the doped clusters with increasing V concentration, which has been nicely demonstrated in terms of energetics and electronic properties of the clusters. Our study explains the nonmonotonic variation in reactivity of Co$_{13-m}$V$_m$ clusters towards H$_2$ molecules as reported experimentally [J. Phys. Chem. {\bf 94}, 2744 (1990)]. Moreover, it provides useful insight into the cluster geometry and chemically active sites on the cluster surface, which can help to design better catalytic processes.
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