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| Structure and stability for (AlN)_n~+ and (AlN)_n~- (n=1-15) clusters | |
| 作者姓名： | 武海顺 许小红 张聪杰 张富强 张乾二 |
| 作者单位： | WU Haishun XU Xiaohong ZHANG CongjieZHANG Fuqiang & ZHANG QianerDepartment of Chemistry，Shanxi Normal University，Linfen 041004，China;Department of Chemistry，Xiamen University，Xiamen 361005，China |
| 基金项目： | This work was supported by the Backbone Teacher of Chinese University Sustentation Fund of the Ministry of Education of China and the Natural Science Foundation of Shanxi Province. |
| 摘 要： | Using density functional theory (DFT) method with 6-31G* basis set, we have carried out the optimizing calculation of geometry, vibrational frequency and thermodynamical stability for(AIN)n+ and (AIN)n- (n =1-15) clusters. Moreover, their ionic potential (IP) and electron affinity(EA) were discussed. The results show that the electrical charge condition of the cluster has a relatively great impact on the structure of the cluster and with the increase of n, this kind of impactis reduced gradually. There are no AI-AI and N-N bonds in the stable structure of (AIN)n+ or (AIN)n-, and the AI-N bond is the sole bond type. The magic number regularity of (AIN)n+, and (AIN)n- is consistent with that for (AIN)n, indicating that the structure with even n such as 2, 4,6, … is more stable. In addition, (AIN)10 has the maximal ionization power (9.14 eV) and the minimal electron affinity energy (0.19 eV), which manifests that (AIN)10 is more stable than other clusters. |
Structure and stability for(AlN)+n and(AlN)-n (n = 1-15) clusters |
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| WU Haishun,XU Xiaohong,ZHANG CongjieZHANG Fuqiang & ZHANG Qianer.Structure and stability for (AlN)_n~+ and (AlN)_n~- (n=1-15) clusters[J].Science in China(Chemistry),2002,45(3). | |
| Authors: | WU Haishun XU Xiaohong ZHANG CongjieZHANG Fuqiang & ZHANG Qianer |
| Institution: | 1. Department of Chemistry, Shanxi Normal University, Linfen 041004, China 2. Department of Chemistry, Shanxi Normal University, Linfen 041004, China;Department of Chemistry, Xiamen University, Xiamen 361005, China 3. Department of Chemistry, Xiamen University, Xiamen 361005, China |
| Abstract: | Using density functional theory (DFT) method with 6-31G* basis set, we have carried out the optimizing calculation of geometry, vibrational frequency and thermodynamical stability for(AlN)+n and(AlN)-n (n =1-15) clusters. Moreover, their ionic potential (IP) and electron affinity (EA) were discussed. The results show that the electrical charge condition of the cluster has a relatively great impact on the structure of the cluster and with the increase of n, this kind of impact is reduced gradually. There are no Al-Al and N-N bonds in the stable structure of or , and the Al-N bond is the sole bond type. The magic number regularity of and is consistent with that for (AlN)n, indicating that the structure with even n such as 2, 4, 6, … is more stable. In addition, (AlN)10 has the maximal ionization power (9.14 eV) and the minimal electron affinity energy (0.19 eV), which manifests that (AlN)10 is more stable than other clusters. |
| Keywords: | (AlN)n cluster density functional theory structure and stability vibrational frequency |
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