The geometry structures and electronic properties of LimBn (m+n=12) clusters

doi:10.1088/1674-1056/23/3/033101

Abstract The geometric structures, electronic properties, total and binding energies, harmonic frequencies, the highest occupied molecular orbital to the lowest unoccupied molecular orbital energy gaps, and the vertical ionization potential energies of small Li_mB_n (m+n=12) clusters were investigated by the density functional theory B3LYP with a 6-311+G (2d, 2p) basis set. All the calculations were performed using the Gaussian09 program. For the study of the Li_mB_n clusters, the global minimum of the B₁₂ cluster was chosen as the starting point and the boron atoms were gradually replaced by Li atoms. The results showed that as the number of Li atoms increased, the stability of the Li_mB_n cluster decreased and the physical and chemical properties became more active. In addition, on average there was a large charge transfer from the Li atoms to the B atoms.

Keywords: Li_mB_n (m+n=12) clusters density functional theory geometry structures electronic properties

Received: 24 July 2013
Revised: 16 September 2013
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))
	36.40.Mr	(Spectroscopy and geometrical structure of clusters)
	36.40.Cg	(Electronic and magnetic properties of clusters)
	36.40.Qv	(Stability and fragmentation of clusters)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11264020 and 11364023), the Science Foundation of Education Committee of Jiangxi Province, China (Grant Nos. GJJ12463, 11530, and 11540), the Doctoral Startup Fund of Jingguangshang University, China (Grant No. JZB11003), and the Key Subject of Atomic and Molecular Physics in Jiangxi Province, China (Grant No. 2011-2015).

Corresponding Authors: Ruan Wen
E-mail: ruanwensongyan@126.com

Cite this article:

Ruan Wen (阮文), Xie An-Dong (谢安东), Wu Dong-Lan (伍冬兰), Luo Wen-Lang (罗文浪), Yu Xiao-Guang (余晓光) The geometry structures and electronic properties of Li_mB_n (m+n=12) clusters 2014 Chin. Phys. B 23 033101

[1]	Quandt A, Liu A Y and Boustani I 2001 Phys. Rev. B 64 125422
[2]	Chacko S, Kanhere D G and Boustani I 2003 Phys. Rev. B 68 035414
[3]	Zhai H J, Wang L S, Alexandrova A N, Boldyrev A I and Zakrewski V G 2003 J. Phys. Chem. A 107 9319
[4]	Okada S, Mori T, Kudou K, Tanaka T, Shishido T and Lundstrom T 2006 J. Eur. Ceram. Soc. 26 631
[5]	Atis M, özdoğan C and Güvenc Z B 2007 Int. J. Quantum Chem. 107 729
[6]	Quandt A, özdoğan C, Kunstmann J and Fehske H 2008 Nanotechnology 19 335707
[7]	Alexandrova A N, Boldyrev A I, Zhai H J and Wang L S 2006 Coord. Chem. Rev. 250 2811
[8]	Nagamatsu J, Nakagawa N, Muranaka T, Zenitani Y and Akimitsu J 2001 Nature 410 63
[9]	Naito M and Ueda K 2004 Supercond. Sci. Technol. 17 R1
[10]	Fakihoğlu E, Yürüm Y and Veziroğlu T N 2004 Int. J. Hydrogen Energy 29 1371
[11]	Zhang J, Bai C G, Pan F S and Luo X D 2008 Ordnance Mater. Sci. Eng. 31 90 (in Chinese)
[12]	Yildirim E K and Güvenc Z B 2009 Int. J. Hydrogen Energy 34 4797
[13]	Kolmogorov A N and Curtarolo S 2006 Phys. Rev. B 74 224507
[14]	Li Q S and Jin Q 2004 J. Phys. Chem. A 108 855
[15]	Li Q S and Gong L F 2004 J. Phys. Chem. A 108 4322
[16]	Zhao Y Y, Zhang M, Xu S and Sun C C 2006 Chem. Phys. Lett. 432 566
[17]	Ruan W, Xie A D, Yu X G and Wu D L 2011 Chin. Phys. B 20 043104
[18]	Ruan W, Luo W L, Yu X G, Xie A D and Wu D L 2013 Acta Phys. Sin. 62 053103
[19]	Ruan W, Wu D L, Luo W L, Yu X G and Xie A D 2013 Chin. Phys. B 23 023102
[20]	Becke A D 1993 J. Chem. Phys. 98 5648
[21]	Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
[22]	Frisch M J, Trucks G W, Schlegel H B et al. 2009 Gaussian 09 Revision A.02 (Wallingford: Gaussian Inc.)
[23]	Liu L R, Lei X L, Chen H and Zhu H J 2009 Acta Phys. Sin. 58 5355 (in Chinese)
[24]	Pearson R G 2005 J. Chem. Sci. 117 369

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The geometry structures and electronic properties of LimBn (m+n=12) clusters

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The geometry structures and electronic properties of Li_mB_n (m+n=12) clusters