Structural, electronic, and magnetic properties of boron cluster anions doped with aluminum: BnAl- (2≤n≤9) |
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引用本文: | 顾建兵,杨向东,王怀谦,李慧芳.Structural, electronic, and magnetic properties of boron cluster anions doped with aluminum: BnAl- (2≤n≤9)[J].中国物理 B,2012,21(4):43102-043102. |
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作者姓名: | 顾建兵 杨向东 王怀谦 李慧芳 |
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作者单位: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;College of Engineering, Huaqiao University, Quanzhou 362021, China |
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基金项目: | supported by the National Natural Science Foundation of China (Grant Nos. 10974139 and 10964002) ;the Doctoral Program Foundation of the Institution of Higher Education of China (Grant No. 20050610010) |
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摘 要: | The geometrical structures, relative stabilities, electronic and magnetic properties of small B n Al (2 ≤ n ≤ 9) clusters are systematically investigated by using the first-principles density functional theory. The results show that the Al atom prefers to reside either on the outer-side or above the surface, but not in the centre of the clusters in all of the most stable B n Al (2 ≤ n ≤ 9) isomers and the one excess electron is strong enough to modify the geometries of some specific sizes of the neutral clusters. All the results of the analysis for the fragmentation energies, the second-order difference of energies, and the highest occupied-lowest unoccupied molecular orbital energy gaps show that B 4 Al and B 8 Al clusters each have a higher relative stability. Especially, the B 8 Al cluster has the most enhanced chemical stability. Furthermore, both the local magnetic moments and the total magnetic moments display a pronounced odd-even oscillation with the number of boron atoms, and the magnetic effects arise mainly from the boron atoms except for the B 7 Al and B 9 Al clusters.
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关 键 词: | boron-aluminum cluster geometric structure relative stability density functional theory |
收稿时间: | 2011-08-27 |
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