中国物理B ›› 2011, Vol. 20 ›› Issue (4): 43104-043104.doi: 10.1088/1674-1056/20/4/043104

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

阮文, 谢安东, 余晓光, 伍冬兰   

  1. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China
  • 收稿日期:2010-08-28 修回日期:2011-01-04 出版日期:2011-04-15 发布日期:2011-04-15
  • 基金资助:
    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.

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

Ruan Wen(阮文)†, Xie An-Dong(谢安东), Yu Xiao-Guang(余晓光), and Wu Dong-Lan(伍冬兰)   

  1. College of Mathematics and Physics, Jinggangshan University, Ji'an 343009, Jiangxi Province, China
  • Received:2010-08-28 Revised:2011-01-04 Online:2011-04-15 Published:2011-04-15
  • Supported by:
    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.

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摘要： The most stable isomers of NanBm (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 NanBmHx (m+n=6) clusters have been optimized. It shows that boron atoms of NanBm are separated from the other boron atoms, and form satellite BHx (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 NanBm clusters. The binding energies, interaction energies of hydrogen atom with NanBm clusters and second difference in energy of Na3B3Hx clusters have been calculated. The results show that the stability of the NanBmHx clusters present an odd-even oscillatory effect, as the number of H atoms increases.

关键词: density functional theory, Na--B clusters, geometric property, hydrogen storage capabilities

Abstract: The most stable isomers of NanBm (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 NanBmHx (m+n=6) clusters have been optimized. It shows that boron atoms of NanBm are separated from the other boron atoms, and form satellite BHx (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 NanBm clusters. The binding energies, interaction energies of hydrogen atom with NanBm clusters and second difference in energy of Na3B3Hx clusters have been calculated. The results show that the stability of the NanBmHx clusters present an odd-even oscillatory effect, as the number of H atoms increases.

Key words: density functional theory, Na–B clusters, geometric property, hydrogen storage capabilities

中图分类号: 

  • 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)