This paper investigates the geometrical structures and relative stabilities of neutral A1Sn （n=2-9） using the density functional theory. Structural optimisation and frequency analysis are performed at the B3LYP/6-3...This paper investigates the geometrical structures and relative stabilities of neutral A1Sn （n=2-9） using the density functional theory. Structural optimisation and frequency analysis are performed at the B3LYP/6-311C（d） level. The ground state structures of the A1Sn show that the sulfur atoms prefer not only to evenly distribute on both sides of the aluminum atom but also to form stable structures in AlSn clusters. The structures of pure Sn are fundamentally changed due to the doping of the Al atom. The fragmentation energies and the second-order energy differences are calculated and discussed. Among neutral AlSn （n = 2-9） clusters, AlS4 and AlS6 are the most stable.展开更多
基金supported by the National Natural Science Foundation of China (Grant Nos. 10647008 and 50971099)the Research Fund for the Higher Education Doctoral Program (Grant No. 20096101110017)+1 种基金Key Project of Natural Science Foundation of Shaanxi Province of China (Grant No. 2010JZ002)the Graduate Innovation Fund of the Northwest University of China(Grant No. 09YZZ44)
文摘This paper investigates the geometrical structures and relative stabilities of neutral A1Sn （n=2-9） using the density functional theory. Structural optimisation and frequency analysis are performed at the B3LYP/6-311C（d） level. The ground state structures of the A1Sn show that the sulfur atoms prefer not only to evenly distribute on both sides of the aluminum atom but also to form stable structures in AlSn clusters. The structures of pure Sn are fundamentally changed due to the doping of the Al atom. The fragmentation energies and the second-order energy differences are calculated and discussed. Among neutral AlSn （n = 2-9） clusters, AlS4 and AlS6 are the most stable.
