International Journal of Chemical and Biomolecular Science
Articles Information
International Journal of Chemical and Biomolecular Science, Vol.1, No.3, Oct. 2015, Pub. Date: Jul. 29, 2015
Electronic Structure and Properties of Neutral and Charged AlnGan (n=1-12) Clusters: The Density Functional Theory Study
Pages: 90-95 Views: 2278 Downloads: 987
Authors
[01] Naying Liu, School of Chemistry and Material Science, School of Modern Arts and Sciences, Shanxi Normal University, Linfen, China.
[02] Ling Guo, School of Chemistry and Material Science, School of Modern Arts and Sciences, Shanxi Normal University, Linfen, China.
[03] Zhaoru Cao, School of Chemistry and Material Science, School of Modern Arts and Sciences, Shanxi Normal University, Linfen, China.
[04] Xiaoyu An, School of Chemistry and Material Science, School of Modern Arts and Sciences, Shanxi Normal University, Linfen, China.
[05] Aixia Li, School of Chemistry and Material Science, School of Modern Arts and Sciences, Shanxi Normal University, Linfen, China.
Abstract
The density functional calculation with the generalized gradient approximation is applied to study the structural, properties of AlnGan clusters up to n=12. At the same time the frequency was performed when the structure optimization in order to assure the calculated-ground states were real low-lying. The nearest-neighbor distance, total energy, electron affinities and HOMO-LUMO gap were presented and discussed to prove the calculations. Some magic clusters in neutral, cationic, and anionic form compared to its neighboring clusters are argued according to the calculated results of the second energy difference and electronic properties.
Keywords
Aluminum Gallium Cluster, Density-Function Theory, Frequency Analysis
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