InSin(n=2-15)团簇结构、稳定性与电子性质的理论研究
Theoretical study on the structures, stability and electronic properties of InSin(n=2-15) clusters

使用卡里普索(CALYPSO)结构预测程序并结合密度泛函理论，在B3LYP/GENECP基组水平上，对InSin(n=2-15)团簇的几何结构进行优化与计算。结构优化表明：InSin团簇的最低能量构型趋于立体结构（n>2），且形成In原子戴帽InSin-1团簇结构。稳定性分析发现InSi12团簇为幻数结构，In原子的掺杂降低了Sin+1团簇的稳定性。团簇中的电荷总是由In原子向Si原子转移。最后讨论了团簇的电子局域密度函数、红外与拉曼光谱。
The structures and electronic properties for global minimum geometric structures of InSin(n=2-15) clusters have been studied using the CALYPSO structure searching program coupled with density functional theory calculations. A lot of low-energy geometric isomers are optimized at the B3LYP / GENECP theory level. The optimized structures indicated that the lowest-energy InSin clusters favor the three-dimensional configuration (n>2) and the InSin-1 structure capped with one In atom is the dominant growth behavior for different sized InSin clusters. Based on the analysis of stability, it can be seen that InSi12 is the magic cluster and the chemical stability of pure Sin+1 clusters is reduced by doping one In atom. Additionally, the results of natural population charge suggested that the In atom possess positive charge for n=2-15. Finally, the electrostatic potential, infrared and raman spectra are discussed.