金刚石振动特性的分子动力学模拟

Vibration Properties of Diamond by Molecular Dynamics Simulation

利用分子动力学的计算机模拟方法,分别采用Tersoff-B renner势和Tersoff势研究了金刚石的振动特性及空位对金刚石振动特性的影响。结果表明,Tersoff势不能准确地描述金刚石的振动特性,而用Tersoff-B renner势计算得到的金刚石态密度和拉曼谱图与实验结果符合得很好。空位使金刚石的振动特性发生了变化,在态密度和拉曼谱中金刚石峰的右边出现一个较强峰。

The vibration properties of diamond with and without a vacancy were studied by molecular dynamics method using Tersoff-Brenner and Tersoff potential respectively. The results show that the Tersoff potential can not accurately describe the vibration property of diamond. The state density and Raman spectrum of diamond calculated by Tersoff-Brenner potential are in a good agreement with the experiment value. Due to the introduction of the vacancy, one strong peak was observed at the right of the diamond peak in the state density and Raman spectra of diamond.