A density-functional theory for (BAs)n clusters (n=1–14): structures, stabilities and electronic properties

doi:10.1088/1674-1056/20/2/023101

Abstract This paper investigates the lowest-energy structures, stabilities and electronic properties of (BAs)_n clusters (n=1–14) by means of the density-functional theory. The results show that the lowest-energy structures undergo a structural change from two-dimensional to three-dimensional when n=4. With the increase of the cluster size (n≥6), the (BAs)_n clusters tend to adopt cage-like structures, which can be considered as being built from B₂As₂ and six-membered rings with B–As bond alternative arrangement. The binding energy per atom, second-order energy differences, vertical electron affinity and vertical ionization potential are calculated and discussed. The caculated HOMO–LUMO gaps reveal that the clusters have typical semiconductor characteristics. The analysis of partial density of states suggests that there are strong covalence and molecular characteristics in the clusters.

Keywords: (BAs)_n clusters density-functional theory lowest-energy structures electronic properties

Received: 24 July 2010
Revised: 22 August 2010
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 No. 10964012), the Priority Subject Program for Theoretical Physics of Xinjiang Normal University and the Fund of the Education Department of Xinjiang Uygur Autonomous Region of China (Grant No. xjedu2009i27) and the Science and Technology Innovation Foundation for Graduate Students of Xinjiang Normal University (Grant No. 20101205).

Cite this article:

Liu Zhi-Feng(刘志锋), Lei Xue-Ling(雷雪玲), Liu Li-Ren(刘立仁), Liu Huo-Yan(刘火雁), and Zhu Heng-Jiang(祝恒江) A density-functional theory for (BAs)_n clusters (n=1–14): structures, stabilities and electronic properties 2011 Chin. Phys. B 20 023101

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A density-functional theory for (BAs)n clusters (n=1–14): structures, stabilities and electronic properties

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A density-functional theory for (BAs)_n clusters (n=1–14): structures, stabilities and electronic properties