纳米铜团簇在常温和升温过程中能量特征的分子动力学研究

采用分子动力学方法和F-S多体势函数，模拟研究纳米铜团簇常温下能量特征及其在升温直到熔化过程中的变化，确定了常温下纳米铜团簇的表面原子厚度和表面能，给出在不同温度下纳米铜团簇能量大小分布比例和能量的概率密度，细致描述了团簇升温过程团簇内部原子和表面原子之间不同的变化特征. 关键词： 铜团簇 分子动力学 能量特征 温度

Molecular dynamics study on the energy characteristic of copper nanoclusters at room temperature and during heating

Molecular dynamic method and Finnis Sinclair potential are used to study the e nergy characteristic of copper nanoclusters at room temperature and its changes during heating, by which we get the surface thickness and surface energy in diff erent cluster sizes at room temperature and get the probability density of energ y distribution of the copper nanoclusters at different temperatures. The differe nce of the energy characteristic during heating between the inner atoms and the surface atoms is given in detail.