First-principles study of Ga7As7 ionic cluster and influence of multi-charge on its structure

doi:10.1088/1674-1056/19/9/097103

中国物理B ›› 2010, Vol. 19 ›› Issue (9): 97103-097103.doi: 10.1088/1674-1056/19/9/097103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

First-principles study of Ga₇As₇ ionic cluster and influence of multi-charge on its structure

杨建宋, 李宝兴

Department of Physics, Micro-fluidic Chip Institute, and Key Laboratory of Organ-silicon Chemistry and Material Technology, Hangzhou Normal University, Hangzhou 310036, China

收稿日期:2010-02-24 修回日期:2010-03-20 出版日期:2010-09-15 发布日期:2010-09-15
基金资助:
Project supported by the Foundation for the Author of National Excellent Doctoral Dissertation of China (Grant No. 200320), and by the National Natural Science Foundation of China (Grant No. 10674039).

First-principles study of Ga₇As₇ ionic cluster and influence of multi-charge on its structure

Yang Jian-Song(杨建宋)^† and Li Bao-Xing(李宝兴)

Department of Physics, Micro-fluidic Chip Institute, and Key Laboratory of Organ-silicon Chemistry and Material Technology, Hangzhou Normal University, Hangzhou 310036, China

Received:2010-02-24 Revised:2010-03-20 Online:2010-09-15 Published:2010-09-15
Supported by:
Project supported by the Foundation for the Author of National Excellent Doctoral Dissertation of China (Grant No. 200320), and by the National Natural Science Foundation of China (Grant No. 10674039).

摘要/Abstract

摘要： This paper investigates the structures and stabilities of neutral Ga₇As₇ cluster and its ions in detail by using first-principles density functional theory. Many low energy structures of Ga₇As₇ cluster are found. It confirms that the ground state structure of neutral Ga₇As₇ cluster is a pentagonal prism with four face atoms like a basket structure, as reported by previous works. The ground state structures of positive Ga₇As₇ cluster ions are different from that of the neutral cluster. These investigations suggest that Ga atoms occupy the capping positions more easily than As atoms. Mulliken population analyses also show that Ga atoms can lose or obtain charge more easily than As atoms. It finds that the neutral Ga₇As₇ cluster can become more stable by gaining one or two additional electrons but further more electrons would cause the decrease of binding energy. The ionisation energy increases with the increase of the number of the removed electrons. These calculated results indicate that the net magnetic moment of the neutral Ga₇As₇ cluster is zero because all electrons are paired together in their respective molecular orbits. But for the ionic Ga₇As₇ cluster with odd number of electrons, the net magnetic moment is 1.0 μ_B due to an unpaired electron.

Abstract: This paper investigates the structures and stabilities of neutral Ga₇As₇ cluster and its ions in detail by using first-principles density functional theory. Many low energy structures of Ga₇As₇ cluster are found. It confirms that the ground state structure of neutral Ga₇As₇ cluster is a pentagonal prism with four face atoms like a basket structure, as reported by previous works. The ground state structures of positive Ga₇As₇ cluster ions are different from that of the neutral cluster. These investigations suggest that Ga atoms occupy the capping positions more easily than As atoms. Mulliken population analyses also show that Ga atoms can lose or obtain charge more easily than As atoms. It finds that the neutral Ga₇As₇ cluster can become more stable by gaining one or two additional electrons but further more electrons would cause the decrease of binding energy. The ionisation energy increases with the increase of the number of the removed electrons. These calculated results indicate that the net magnetic moment of the neutral Ga₇As₇ cluster is zero because all electrons are paired together in their respective molecular orbits. But for the ionic Ga₇As₇ cluster with odd number of electrons, the net magnetic moment is 1.0 μB due to an unpaired electron.

Key words: cluster ions, ground-state structure, stability

中图分类号:

7115F

杨建宋, 李宝兴. First-principles study of Ga₇As₇ ionic cluster and influence of multi-charge on its structure[J]. 中国物理B, 2010, 19(9): 97103-097103.

Yang Jian-Song(杨建宋) and Li Bao-Xing(李宝兴). First-principles study of Ga₇As₇ ionic cluster and influence of multi-charge on its structure[J]. Chin. Phys. B, 2010, 19(9): 97103-097103.

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First-principles study of Ga₇As₇ ionic cluster and influence of multi-charge on its structure

First-principles study of Ga₇As₇ ionic cluster and influence of multi-charge on its structure

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