Molecular dynamics study of optimum structure of metal nanoparticles for chirality control of nanotube

研究了单壁碳纳米管(SWNT_S)生长过程中，石墨与催化金属纳米颗粒表面的取向关系(OR_S)对手性测定的影响。首先，研究了具有公度和非公度OR_S的镍表面与石墨烯的相互作用能。结果表明，金属原子与石墨烯中空位相邻的空位结构分别产生全局能量极小值和局部能量极小值，而对于无公度结构，相互作用能几乎不变。此外，还利用杂化分子动力学方法得到了具有一定手性的单壁碳纳米管的冠状结构。蒙特卡罗模拟。

The effect of the orientational relationships(OR_s) between the graphite and the surface of catalytic metal nanoparticle on the chirality determination during growth process of single-walled carbon nanotubes(SWNT_s) is studied in this project. First, the interaction energy between graphene and nickel(111) surface with commensurate and incommensurate OR_s is examined. It is revealed that the hollow site structures, in which metal atoms are adjacent to hollow sites in graphene, give rise to global and local energy minima, respectively, whereas the interaction energy is almost constant for incommensurate structures. In addition, the cap structure of SWNT with definable chirality is obtained by hybrid molecular dynamics. Monte Carlo simulation.