铜团簇(n=2～60)结构和结合能的蒙特卡罗模拟  

Monte Carlo Simulation of Structure and Binding Energy of Copper Clusters(n=2～60)

作　　者：赵妮[1] 李公平[1] 潘小东[1] 

机构地区：[1]兰州大学核科学与技术学院,甘肃兰州730000

出　　处：《甘肃科学学报》2010年第1期67-71,共5页Journal of Gansu Sciences

基　　金：国家自然科学基金资助项目(10375028)

摘　　要：将Gupta势函数应用于铜团簇的蒙特卡罗MC(Monte Carlo,MC)模拟,计算了铜团簇的结构和结合能;比较了相同计算方法使用不同势函数及参数、不同计算方法相同势函数及参数情况下,铜团簇结构、结合能计算结果的异同,还计算了铜团簇的平均最近邻原子距离,并与大块固体的值进行了比对分析.结果表明所采用的计算方法对铜团簇的结构影响比较明显,所使用的势函数及参数对铜团簇结合能的影响也比较明显.The structures and binding energies of Cu.（n=2-60） were studied using Monte Carlo （MC） method with Gupta potential function. Compared with the results obtained by using the same method but different potentials and parameters, and compared with those by using the same potentials and parameters but different methods, we found that the method influences the structure of copper cluster more conspicu- ously, while the potential function and parameters applied influence binding energies more sharply. The av- erage nearest-neighbor distances of copper dusters were also calculated and compared with the value of bulks.

关 键 词：蒙特卡罗 铜团簇Gupta势 结合能 最近邻原子距离 

分 类 号：O562[理学—原子与分子物理]