中文摘要：

应用正则系综分子动力学方法和嵌入原子势函数,模拟计算了在升温过程中纳米尺度铜团簇Cun（原子数n=531,603, 683）原子径向密度分布函数ρ（r）及原子的平均能量随温度的变化．在将团簇沿其径向分为表层、近表层、内层Ⅰ和内层Ⅱ四个区域后,研究了在升温过程中纳米尺度铜团簇表层及内部区域结构变化．结果表明,团簇Cu（603）在温度为770 K时团簇表层区域原子的结构部分处于无序状态,部分保持有序结构,且这种有序和无序共存的状态一直持续到1000 K,而在这一温度区间内,近表层和内层原子的结构仍总体保持有序结构;在1000—1100 K温度区间内,各区域原子的平均能量均经历一个N形变化后,当温度为1080 K时团簇各区域内原子的结构已变为无序,但沿径向方向表现为层状分布;直到1500 K时,团簇的层状分布特征消失．团簇Cu（531）和Cu（683）具有相似的结果．

英文摘要：

Molecular dynamics simulation was used to study the variations of atom radial density distribution functions ρ（r） and internal energy per atom with temperatures for Cun （n=531,603, 683） clusters. The studied cluster could be divided into four parts of surface layer, sub-surface layer, inner layer Ⅰ and inner layer Ⅱ. The simulated results show that a part of surface layer of Cu603 is in the disordering state, while the rest are in the ordering state when the temperature is about 770 K. The coexistence of ordering and disordering will remain until 1000 K. The atomic structures near surface layer and inner layer keep in ordering as a whole between 770 and 1000 K. After a N-shape variation of internal energy per atom with temperature during 1000--1100 K, the atomic structure of individual parts of cluster has changed into disordering at 1080 K, but a layer-like structure along radial direction of cluster appeared, which will disappear at 1500 K. Clusters Cu531 and Cu683 have similar behavior to that of Cu603.