摘要
采用Tersoff势函数与LJ势函数,结合速度形式的Verlet算法,建立了有不同手性、不同硅碳比和不同空位缺陷率的两层和三层硅功能化石墨烯的分子动力学数值模型,测算了石墨烯的层间距为0.335 nm。模拟了硅碳比和空位缺陷率分别为1.435%和0%的三层锯齿型硅功能化石墨烯模型的弛豫性能,并利用VMD可视化软件再现了模型的弛豫过程。通过设置两类跟踪原子,归纳和总结了原子在法向振动幅度随着原子坐标的变化规律。
The surface relaxation of the silicon functionalized graphene,two and three layer in thickness,was empirically approximated,mathematically modeled,and numerically simulated on the basis of Tersoff potential,Lennard-Jones potential and velocity-Verlet time stepping algorithm. The influence of the key factors,including but not limited to the number of layer,chirality,Si / C and defect ratios,on the relaxation characteristics was analytically investigated. The relaxation of the zigzag,Si-functionalized graphene,with thickness of 3 layers,layer spacing of 0. 335 nm,Si / C ratio of 1. 435%,defect ratio of 0%,was simulated and visualized with the software,visual molecular dynamics. The dependence of vibration amplitude on atomic coordinate was calculated by tracing the two types of labeled atom. The calculated results show that the atoms on the surfaces and at the edges display stronger relaxation than those sitting elsewhere.
出处
《真空科学与技术学报》
EI
CAS
CSCD
北大核心
2014年第11期1252-1256,共5页
Chinese Journal of Vacuum Science and Technology
基金
宁夏高等学校科学研究项目(宁数高[2012]336号)
宁夏师范学院创新团队项目(ZY201211)
关键词
硅功能化石墨烯
分子动力学
弛豫
势函数
Silicon functionalized graphene
Molecular dynamics
Relaxation
Potential
