应用Dyson方程推导了简立方单原子纳米晶体颗粒的声子格林函数。以此为基础 ,研究了简立方纳米晶体颗粒的声子结构 ,计算了其声子能级和声子态密度。计算结果表明 ,由于量子尺寸效应 ,在纳米晶体颗粒中 ,声子能带分裂为一系列能级 ,随着纳米晶体颗粒尺寸的减小 ,声子能级分裂越为显著。 Phonon Green’s function of simple cubic single-atom nanocrystalline particles is deduced by Dyson equation. Based on this, the phonon structure of simple cubic nanocrystalline particles was studied and their phonon energy levels and phonon state densities were calculated. The calculated results show that due to the quantum size effect, the phonon band splits into a series of energy levels in the nanocrystalline particles. As the size of the nanocrystalline particles decreases, the phonon splitting becomes more pronounced.