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Density functional theory study of hydrogen adsorption on C@Al12 cluster

Lu Qi-Liang Luo Qi-Quan Chen Li-Li

Density functional theory study of hydrogen adsorption on C@Al12 cluster

Lu Qi-Liang, Luo Qi-Quan, Chen Li-Li
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  • Received Date:  20 May 2008
  • Accepted Date:  27 July 2008
  • Published Online:  15 January 2010

Density functional theory study of hydrogen adsorption on C@Al12 cluster

  • 1. 安徽大学物理与材料科学学院,合肥 230039

Abstract: Density functional theory has been employed to investigate the structure and stability of C@Al12Hn (1≤n≤7) clusters. Hydrogenated C@Al12 clusters exhibit pronounced stability for even numbers of H atoms. Large HOMO-LUMO gaps,large binding energy and increased ionization potentials imply that these clusters should be physically and chemically stable. The analysis of the charge density of the HOMO plot illustrates that a pair of hydrogen atoms prefer to occupy opposing on-top sites for clusters with an even n number. Studies of deformation charge density plots demonstrate that the bonding characteristic between the H atoms and the C@Al12 moiety is mainly covalent. The total magnetic moment is 1μB for C@Al12Hn with an odd number for n.

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