(BN)_n(n≤12)团簇的结构及成键性质  

Structures and Bonding Properties of (BN)_n(n≤12) Clusters

作　　者：宋燕[1] 陈宏善[1] 张材荣[2] 王广厚[3] 

机构地区：[1]西北师范大学物理与电子工程学院,兰州730070 [2]兰州理工大学理学院,兰州730050 [3]南京大学固体微结构物理国家重点实验室,南京210093

出　　处：《物理化学学报》2005年第7期735-739,共5页Acta Physico-Chimica Sinica

基　　金：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~~

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.The structures of (BN)n(n ≤ 12) clusters were studied by using genetic algorithm combined with em-pirical 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.

关 键 词：(BN)n团簇 遗传算法 HF从头计算 BN键 

分 类 号：O641.1[理学—物理化学]