Structural, electronic, and magnetic properties of boron cluster anions doped with aluminum: BnAl- (2≤n≤9)
Gu Jian-Bing(顾建兵)a), Yang Xiang-Dong(杨向东)a)†, Wang Huai-Qian(王怀谦)b), and Li Hui-Fang(李慧芳)a)
a. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
b. College of Engineering, Huaqiao University, Quanzhou 362021, China
Abstract The geometrical structures, relative stabilities, electronic and magnetic properties of small BnAl- (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 BnAl- (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 B4Al- and B8Al- clusters each have a higher relative stability. Especially, the B8Al- 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 theB7Al- and B9Al- clusters.
Received: 27 August 2011
Revised: 15 October 2011
Accepted manuscript online:
PACS:
31.15.es
(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))
Fund: Project supported by the National Natural Science Foundation of China(Grant Nos.10974139 and 10964002)and the Doctoral Program Foundation of the Institution of Higher Education of China(Grant No.20050610010)
Corresponding Authors:
Yang Xiang-Dong, E-mail:xdyang@scu.edu.cn
E-mail: xdyang@scu.edu.cn
Cite this article:
Gu Jian-Bing(顾建兵), Yang Xiang-Dong(杨向东), Wang Huai-Qian(王怀谦), and Li Hui-Fang(李慧芳) Structural, electronic, and magnetic properties of boron cluster anions doped with aluminum: BnAl- (2≤n≤9) 2012 Chin. Phys. B 21 043102
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