Zn_n(n=7-14)团簇稳定性和电子性质的第一性原理计算

First Principles Calculations of Zn_n(n=7-14)Clusters Stability and Electronic Properties

本文基于密度泛函理论框架下的第一性原理,采用数值基组的方法研究了Znn(=7-14)团簇的稳定性和电子性质;结果发现:Znn(=7-14)团簇的结构都为笼状;(2)Zn9,Zn10,Zn12团簇的相对稳定性较Zn8,Zn11,Zn13团簇的强;Zn7团簇的带隙值最大,表明其化学活性为最稳定的结构,费米能级处的总的态密度则是由轨道贡献,则说明影响其光学性质。

Based on first-principles density functional theory under the framework, using numerical methods to study the basis setZnn(n=7-14)stability and electronic properties of clusters; the results showed that:Znn(n=7-14)clusters are cage-like structure;(2)Zn9,Zn10, relative stabilityZn12 clusters thanZn8,Zn11,Zn13 strong clusters; bandgap valueZn7 largest clusters, indicating that the chemical activity of the most stable structure, the total density of states at the Fermi level is contributed by the p orbitals, then the impact of their optical properties.