Si-B-N团簇结构及性质

Structure and property of Si-B-N clusters

利用遗传算法及Gastreich经验势函数研究SiBn-1Nn(n=2～11)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,获得SiBn-1Nn(n=2～11)团簇一系列稳定异构体,讨论基态结构的相对稳定性,分析SiB5N6单环结构的成键性质、振动谱、较强的红外和拉曼振动模式.

The possibly stable structure of SiBn-1Nn（n=2-11） clusters was studied by using genetic algorithm combined with Gastreich empirical potential.The lower-energy isomer was optimized on the HF/6-31G（d） level,so that a series of stable isomers of SiBn-1Nn（n=2-11） clusters was obtained.The relative stability of the ground state structures was discussed and the bonding properties,vibration spectra,infrared and Raman vibration mode of the SiB5N6 single-ring structure were analyzed.