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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 |
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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.
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Received: 24 February 2010
Revised: 20 March 2010
Accepted manuscript online:
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| Fund: 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). |
Cite this article:
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 2010 Chin. Phys. B 19 097103
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