| (BN)n(n≤12)团簇的结构及成键性质 |
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| 引用本文： | 宋燕,陈宏善,张材荣,王广厚.(BN)n(n≤12)团簇的结构及成键性质[J].物理化学学报,2005,21(7):735-739. |
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| 作者姓名： | 宋燕 陈宏善 张材荣 王广厚 |
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| 作者单位： | College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070； School of Sciences, Lanzhou University of Technology, Lanzhou 730050； National Laboratory of Solid State Microstructure, Nanjing University, Nanjing 210093 |
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| 基金项目： | 国家自然科学基金(10347007)，教育部国家重点实验室西部访问学者基金资助项目~~ |
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| 摘 要： | 利用遗传算法和Gastreich提出的经验势函数研究了(BN)n(n≤12)团簇的可能稳定结构, 并对能量较低的异构体在HF/6-31G(d)水平进行优化, 得到了(BN)n(n≤12)团簇的线状、蒲扇形、单环、双环、三环和笼状结构, 讨论了各种结构的特征及相对稳定性. 分析了BN团簇中原子的成键性质, 在单环结构中, N原子以sp2杂化成键, B原子以sp杂化成键, 而在节点处B原子以sp2杂化成键. (BN)6是唯一没有张力的单环结构.
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| 关 键 词： | (BN)n团簇 遗传算法 HF从头计算 BN键 |
| 收稿时间： | 2004-11-16 |
| 修稿时间： | 2004年11月16 |
Structures and Bonding Properties of (BN)n (n ≤ 12) Clusters |
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| SONG Yan,CHEN Hong-shan,ZHANG Cai-rong,WANG Guang-hou.Structures and Bonding Properties of (BN)n (n ≤ 12) Clusters[J].Acta Physico-Chimica Sinica,2005,21(7):735-739. |
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| Authors: | SONG Yan CHEN Hong-shan ZHANG Cai-rong WANG Guang-hou |
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| Institution: | College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070； School of Sciences, Lanzhou University of Technology, Lanzhou 730050； National Laboratory of Solid State Microstructure, Nanjing University, Nanjing 210093 |
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| Abstract: | The structures of (BN)n(n≤12) clusters were studied by using genetic algorithm combined with empirical two- and three-body potentials. The low-energy structures were further optimized on the HF/6-31G(d) level. New stable isomers with line, fan, ring, double-ring, triple-ring and cage structures were obtained. The bonding properties of BN bonds in the clusters were analyzed. While atom N forms sp2 hybrid orbitals, atom B forms sp hybrid orbitals in the ring structure. Atom B bonds to three neighbor atoms by sp2 orbitals only when it is located at a node. (BN)6 is the only ring structure without tension. |
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| Keywords: | (BN)_n cluster Genetic algorithm HF ab initio BN bond |
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