The purpose of this work is to develop a theoretical model to calculate the bulk moduli of FCC nanoparticles that account for their size and structure. The bulk modulus for spherical nanoparticles has been derived from the cohesive energy which had been calculated by summing up the potential energy function of every pair of atoms of these metallic nanoparticles. The ab initio pair potential energy function has been formed by inverting the cohesive energy function proposed by (Rose et al., 1981), using the Chen-Mobius method. The results show that, as the size decreases, the bulk modulus decreases for spherical nanoparticles, which agrees with previous experimental and theoretical predictions. The results also predicted an “amorphous” structure for ultra-small nanoparticles and were consistent with previous experimental work.

中文翻译：

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FCC金属纳米粒子的异常体积模量的大小和结构依赖性

这项工作的目的是建立一个理论模型来计算FCC纳米颗粒的体积模量，该体积模量说明了它们的大小和结构。球形纳米粒子的体积模量是由内聚能导出的，该内聚能是通过对这些金属纳米粒子的每对原子的势能函数求和而得出的。在从头算对势能函数已被反转由（玫瑰提出的内聚能功能形成等（1981年）。使用Chen-Mobius方法。结果表明，随着尺寸的减小，球形纳米颗粒的体积模量减小，这与以前的实验和理论预测相吻合。结果还预测了超小纳米粒子的“无定形”结构，与先前的实验工作一致。