Hydrogen storage capabilities of the most stable isomers of NanBm (m+n=6) clusters

doi:10.1088/1674-1056/20/4/043104

Abstract The most stable isomers of Na_nB_m (m+n=6) clusters and their hydrogen storage properties are investigated by means of density functional theory with a 6-311+G(d) basis set. To study the hydrogen storage properties, all of the stable structures of Na_nB_mH_x (m+n=6) clusters have been optimized. It shows that boron atoms of Na_nB_m are separated from the other boron atoms, and form satellite BH_x (x=3, 4) clusters around the centre, which attach to the system by a bridging bond of a hydrogen atom or an Na atom. Compared with the hydrogen storage capabilities, the Na₃B₃ has the highest hydrogen storage capacity among Na_nB_m clusters. The binding energies, interaction energies of hydrogen atom with Na_nB_m clusters and second difference in energy of Na₃B₃H_x clusters have been calculated. The results show that the stability of the Na_nB_mH_x clusters present an odd-even oscillatory effect, as the number of H atoms increases.

Keywords: density functional theory Na–B clusters geometric property hydrogen storage capabilities

Received: 28 August 2010
Revised: 04 January 2011
Accepted manuscript online:

PACS:	31.15.E-
	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.-c	(Atomic and molecular clusters)
	36.40.Qv	(Stability and fragmentation of clusters)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10965002 and 30960031), the Science Foundation of Education Committee of Jiangxi Province, China (Grant No. GJJ10540), and the Doctoral Startup Fund of Jinggangshan University.

Cite this article:

Ruan Wen(阮文), Xie An-Dong(谢安东), Yu Xiao-Guang(余晓光), and Wu Dong-Lan(伍冬兰) Hydrogen storage capabilities of the most stable isomers of Na_nB_m (m+n=6) clusters 2011 Chin. Phys. B 20 043104

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Hydrogen storage capabilities of the most stable isomers of NanBm (m+n=6) clusters

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Hydrogen storage capabilities of the most stable isomers of Na_nB_m (m+n=6) clusters