Analysis of the Structures and Properties of (GaSb)n (n = 4-9) Clusters through Density Functional Theory.
An optimization strategy combining global semiempirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (GaSb)n clusters up to n = 9. The growth pattern of the clusters differed from those of previously reported group III-V binary clusters. A cagelike configuration was found for cluster sizes n ≤ 7. The structure of (GaSb)6 deviated from that of other III-V clusters. Competition existed between core-shell and hollow cage structures of (GaSb)7. Novel noncagelike structures were energetically preferred over the cages for the (GaSb)8 and (GaSb)9 clusters. Electronic properties, such as vertical ionization potential, adiabatic electron affinities, HOMO-LUMO gaps, and average on-site charges on Ga or Sb atoms, as well as binding energies, were computed.
School of Physics and Material Science, Anhui University , Hefei 230601, Anhui, P. R. China.
Qi Liang
QL
Lu
Department of Chemical Physics, University of Science and Technology of China , Hefei 230026, Anhui, P. R. China.
Qi Quan
QQ
Luo
School of Physics and Material Science, Anhui University , Hefei 230601, Anhui, P. R. China.
Shou Guo
SG
Huang
School of Physics and Material Science, Anhui University , Hefei 230601, Anhui, P. R. China.
Yi De
YD
Li
National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University , Nanjing 210093, Jiangsu, P. R. China.
Jian Guo
JG
Wan