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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
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| Cite this article: |
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ZHAI Hua-jin, ZHAO Ji-jun, NI Guo-quan et al 1997 Chin. Phys. Lett. 14 897-900 |
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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.
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| Keywords:
36.40.+d
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Published: 01 December 1997
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