Open AccessDensity functional theory study of hydrogen adsorption on C@Al12 cluster
Author(s) -
Lu Qi-Liang,
Luo Qi-Quan,
Lili Chen
Publication year - 2010
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.59.234
Subject(s) - cluster (spacecraft) , density functional theory , covalent bond , materials science , crystallography , charge density , ionization energy , magnetic moment , binding energy , charge (physics) , chemical physics , hydrogen , atomic physics , ionization , computational chemistry , chemistry , condensed matter physics , physics , ion , organic chemistry , quantum mechanics , computer science , programming language
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 gapslarge 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.