| Fragmentation Behavior and Ionization Potentials of Aluminum Clusters Al_n(n≤40) |
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| 引用本文： | ZHANG Wei,LI Zhuo,ZHANG Gang , Lü Wen-cai, .State Key Laboratory of Theoretical , Computational Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun ,P.R.China,.Laboratory of Fiber Materials , Modern Textile,the Growing Base for State Key Laboratory,College of Physics,Qingdao University,Qingdao .Fragmentation Behavior and Ionization Potentials of Aluminum Clusters Al_n(n≤40)[J].高等学校化学研究,2010,26(2):294-299. |
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| 作者姓名： | ZHANG Wei LI Zhuo ZHANG Gang Lü Wen-cai .State Key Laboratory of Theoretical Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun P.R.China .Laboratory of Fiber Materials Modern Textile the Growing Base for State Key Laboratory College of Physics Qingdao University Qingdao |
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| 作者单位： | ZHANG Wei,LI Zhuo,ZHANG Gang(State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun 130021,P.R.China);LU Wen-cai(State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun 130021,P.R.China;Laboratory of Fiber Materials and Modern Textile,the Growing Base for State Key Laboratory,College of Physics,Qi) |
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| 基金项目： | Supported by the National Natural Science Foundation of China(Nos.20773047 and 20473030) |
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| 摘 要： |
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| 关 键 词： | 硫酸铝 电离势 团簇 电位 光子 行为 碎裂 密度泛函方法 |
Fragmentation Behavior and Ionization Potentials of Aluminum Clusters Al_n(n≤40) |
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| ZHANG Wei LI Zhuo ZHANG Gang LU Wen-cai.Fragmentation Behavior and Ionization Potentials of Aluminum Clusters Al_n(n≤40)[J].Chemical Research in Chinese University,2010,26(2):294-299. |
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| Authors: | ZHANG Wei LI Zhuo ZHANG Gang LU Wen-cai |
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| Institution: | [1]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P R. China [2]Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, College of Physics Qingdao University, Qingdao 266071, P. R. China |
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| Abstract: | Al2-Al40 clusters were studied by means of the all-electron DFT method.The properties of the aluminum clusters including binding energy,the second difference in energy,HOMO-LUMO gap,especially fragmentation energies and ionization potentials,were analyzed.The main products from the dissociations of aluminum cluster ions are shown to be Al+Al+n-1 for the larger clusters,and Al++Aln-1 for the smaller ones.And,the calculated ionization potentials are consistent with the experiment data. |
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| Keywords: | Al cluster Fragmentation behavior Ionization potential |
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