Role of Cluster Geometry in Evolution of Electronic Structures of Small Aluminum Clusters
ZHAI Hua-jin1, ZHAO Ji-jun2, NI Guo-quan1, ZHOU Ru-fang1, WANG Guang-hou2, WANG Yu-zhu1
1Laboratory for Quantum Optics, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800
2Department of Physics and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093
Role of Cluster Geometry in Evolution of Electronic Structures of Small Aluminum Clusters
1Laboratory for Quantum Optics, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800
2Department of Physics and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093
Abstract： The electronic structures of small aluminum clusters, Aln (n = 5 - 24), are investigated by a localized-orbital theory based on the tight-binding approximation. Magic-numbered clusters each exhibit a HOMO-LUMO gap maximum, and simultaneously an s-p gap minimum, but not necessarily an ionization potential maximum, where HOMO-LUMO gap denotes the energy gap between the highest occupied orbital and the lowest unoccupied orbital of the cluster. Also revealed is an irregular odd-even alternation in HOMO-LUMO gaps for Aln (n = 7-24). Cluster geometry either contributes to or dominates these findings.
ZHAI Hua-jin;ZHAO Ji-jun;NI Guo-quan;ZHOU Ru-fang;WANG Guang-hou;WANG Yu-zhu. Role of Cluster Geometry in Evolution of Electronic Structures of Small Aluminum Clusters[J]. 中国物理快报, 1997, 14(12): 897-900.
ZHAI Hua-jin, ZHAO Ji-jun, NI Guo-quan, ZHOU Ru-fang, WANG Guang-hou, WANG Yu-zhu. Role of Cluster Geometry in Evolution of Electronic Structures of Small Aluminum Clusters. Chin. Phys. Lett., 1997, 14(12): 897-900.
1997, Vol. 14 
