Quantum Chemical Study on the Structural Characteristics and Stability of AlSn± Clusters

被引：0

作者：

Zhao Guo-Xiang ^{[1
]}

Yang Li-Jun ^{[1
]}

Wang Yan-Fang ^{[1
]}

Ma Wen-Jin ^{[1
]}

机构：

[1] Shanxi Normal Univ, Sch Chem & Mat Sci, Linfen 041004, Shanxi, Peoples R China

来源：

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2014年 / 33卷 / 05期

关键词：

DFT; AlSn +/- cluster; ground state structure; stability; FUNCTIONAL THEORY CALCULATIONS; PHOTOELECTRON-SPECTROSCOPY; AB-INITIO; VIBRATIONAL FREQUENCIES; MASS DISTRIBUTIONS; INFRARED-SPECTRA; SULFIDE; ANIONS;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The geometric configurations and electronic structures of AlSn +/- (n = 1 similar to 10) clusters were studied by the B3LYP (DFT) method at the 6-311G** level. The changing rules of the ground state structure features, charge transfer and bonding characteristics of the aluminum-sulfur doped clusters were discussed in detail. The ground states of AlSn +/- (n > 2) are all AlcoreSshell planar or solid double ring structures formed by inserting one Al atom to the S, and Sn-m (m<n) rings at the same time. Their molecular orbitals are mainly composed of Al s- and p-states mixed with S p-states. Finally, the stabilities of AlSn +/- clusters have been obtained by analyzing the energy of the ground state structures.

引用

页码：661 / 668

页数：8

共 36 条

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