类金刚石膜形态的分子动力学模拟研究

Molecular Dynamics Simulation of Growth of Diamond-Like Carbon Films

类金刚石膜(Diamond-like carbon,DLC)优异的性能与碳原子sp2、sp3杂化密切相关。本文采用分子动力学方法,分别模拟计算了以C原子和CH3原子团为主要沉积物,在不同入射能量下制备无氢DLC膜和含氢DLC膜的动力学过程。研究了所生长成的两类DLC膜的具体形态及s-p杂化特性。揭示了无氢和含氢的两类DLC膜中sp2与sp3键的形成与连接结构形式,模拟结果表明:合适的入射能量可获得致密的DLC膜。在中等入射能量下,得到的sp3键含量的计算结果较好地符合实验结果,体现了理论计算与分析对实验制备的指导意义。

The growth of diamond-like carbon（DLC） films with and without hydrogen impurity, and the s-p hybridization were simulated by molecular dynamics, with carbon atoms and CH3 as the source species, respectively. In the simulated results, the fomaation and connection modes of sp^2 and sp^3 were observed for the first time. Under moderate impinging energy, compact DLC films can be grown and the simulated sp^3 concentration is found to be fairly close to the measured result in DLC films grown by unbalanced magnetron sputtering.