The structure and stability of Si@Al12Hn (n=1-14) clusters
Por:
Lu Q.L., Luo Q.Q., Jalbout A.F., Wan J.G., Wang G.H.
Publicada:
1 ene 2009
Categoría:
Atomic and Molecular Physics, and Optics
Resumen:
Density functional theory has been employed in order to investigate the structure and stability of Si@Al12Hn (n=1-14) clusters. Hydrogenated Si@Al12 clusters exhibit pronounced stability for even numbers of H atoms. Large binding energy, HOMO-LUMO gaps 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 significant charge transfer occurs from the Si@Al12 to the H atoms. © 2008 EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg.
Filiaciones:
Lu Q.L.:
School of Physics and Material Science, Anhui University, 230039 Hefei, Anhui, China
Luo Q.Q.:
School of Physics and Material Science, Anhui University, 230039 Hefei, Anhui, China
Jalbout A.F.:
Department of Chemistry, University of Arizona, Tucson, AZ 85721, United States
Wan J.G.:
National Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, 210093 Nanjing, Jiangsu, China
Wang G.H.:
National Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, 210093 Nanjing, Jiangsu, China
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