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以分子动力学理论和微正则系综模型为基础,采用嵌入原子方法对原子数为13~321的13个铜纳米团簇凝固过程进行模拟,主要研究了团簇热力学性质和低温下的原子分布结构.结果表明:凝固点与原子数关系曲线随原子数增加有一定变化规律,原子数较少时,曲线成较大幅度振荡下降,原子数较多时,成较小幅度振荡上升趋势;团簇在低温下具有球壳层和二维点阵型两种原子分布结构,其中心的13个原子结构分别具有Ih和D3h对称性;中心原子分布为D3h的团簇结构接近Fcc晶体,晶化在低于凝固点的450~350 K之间进行.
Based on the molecular dynamics theory and the canonical ensemble model, the solidification process of 13 copper nanoclusters with 13 ~ 321 atoms was simulated by the embedded atomic method. The thermodynamic properties of the clusters and the atomic distribution at low temperature Structure.The results show that the curves of the freezing point and the number of atoms have a certain variation with the increase of the number of atoms, and when the number of atoms is small, the curve declines to some extent, and when the number of atoms is larger, At low temperature, there are two kinds of atomic distribution structure of spherical shell layer and two-dimensional lattice. The 13 atomic structures in the center have Ih and D3h symmetry respectively. The cluster structure with central atom distribution D3h is close to Fcc crystal, Freezing point of 450 ~ 350K between.