Formation, structure and properties of GeCn± and Ge2Cn± binary clusters

被引：7

作者：

Cao, YL ^{[1
]}

Li, GL ^{[1
]}

Tang, ZC ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

来源：

CHINESE SCIENCE BULLETIN | 2005年 / 50卷 / 09期

基金：

中国国家自然科学基金;

关键词：

germanium/carbon binary clusters; density functional theory; dissociation channel; parity effect;

D O I：

10.1360/04wb0042

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The binary cluster ions Ge2Cn+/Ge2Cn- and GeCn+ have been produced by laser ablation. The parity effect is present in the negative ions Ge2Cn-, though it is not very prominent. While the experiments tell that the parity effect is totally not shown in the positive ions Ge2Cn+. An extensive theoretical investigation on GeCn/GeCn+/GeCn-(n = 1-10) and Ge2Cn/Ge2Cn+/Ge2Cn-(n = 1-9) has been carried out by density functional theory at B3LPY level. The calculation shows that the low-lying states of GeCn/GeCn+/GeCn-(n = 1-10) and Ge2Cn/Ge2Cn+/Ge2Cn- (n = 1-9) are linear structure with germanium atoms locating at terminals respectively. The electronic distributions, ionization potential (IPnd), electron affinity (EA) and increasing bonding energy reveal that the parity effect of neutral species is much stronger than that of ions, which is attributed to the valence pi-electrons. It is explained that the differences between experiments and calculations are due to the kinetic factor in the formation of Ge2Cn +/-.

引用

页码：845 / 852

页数：8

共 39 条

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