| GamN (m＝1～9)团簇结构与稳定性的量子化学研究 |
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| 引用本文： | 马文瑾,张静,王艳宾,武海顺. GamN (m＝1～9)团簇结构与稳定性的量子化学研究[J]. 化学学报, 2007, 65(12): 1110-1116 |
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| 作者姓名： | 马文瑾 张静 王艳宾 武海顺 |
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| 作者单位： | 山西师范大学化学与材料科学学院,临汾,041004 |
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| 基金项目： | 国家自然科学基金(No.20471034)资助项目. |
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| 摘 要： | 用密度泛函理论(DFT)的B3LYP方法, 在6-31G*水平上对GamN (m＝1～9)团簇的几何构型、电子结构、振动频率等性质进行了理论研究. 给出了将GamN团簇中化学键键型和成键数目的多少与团簇的稳定性相结合, 可以较快找到GamN团簇基态结构的一种方法. 通过对基态结构的能量二次差分讨论, 得到m为奇数的GamN团簇比m为偶数的稳定.
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| 关 键 词： | GamN团簇 密度泛函理论 基态结构 稳定性 |
| 收稿时间： | 2006-06-20 |
| 修稿时间： | 2006-06-202007-01-22 |
Quantum Chemical Study on Structure and Stability of GamN(m=1～9)Clusters |
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| MA,Wen-Jin,ZHANG,Jing,WANG,Yan-Bin,WU,Hai-Shun. Quantum Chemical Study on Structure and Stability of GamN(m=1～9)Clusters[J]. Acta Chimica Sinica, 2007, 65(12): 1110-1116 |
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| Authors: | MA Wen-Jin ZHANG Jing WANG Yan-Bin WU Hai-Shun |
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| Affiliation: | School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004 |
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| Abstract: | The geometric configurations, electronic structures and vibrational frequencies of the GamN (m=1～9) clusters were calculated with B3LYP method at 6-31G* level. It is found that the stabilities of the GamN are closely related with the numbers of the two kinds of bond type. The secondary energy differences of the ground states reveal that the GamN clusters with even m are more stable than those with odd m. |
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| Keywords: | Ga_mN cluster density functional theory ground state structure stability |
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