利用分子动力学方法,模拟了原子数79～1865尺寸范围具有面心立方结构的Al纳米微粒的结合能.结果表明,Al纳米微粒的结合能随微粒尺寸的减小而降低.由于分子动力学模拟考虑了结构驰豫,给出的结合能数据比表面积差异模型的预测值高2%～8%.通过对不同尺寸的对偶分布函数研究表明,Al纳米微粒在原子数大于555时保持理想的fcc结构,而原子数小于381时逐渐偏离fcc结构.
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