格子欠陥を考慮した低次元ナノ炭素材料の変形とエネルギーの解析

抄録

Two-dimensional (2D) materials have attracted attentions as unique functional materials. Among them, graphene is well-known as a fundamental structure of 2D materials of nano-carbon. In 2D materials, lattice defects, such as dislocations and disclinations, cause out-of-plane deformation. In this study, we focus on the fundamental mechanism which can explain how the shape of 2D materials with defects is determined. Typical four structure models of GS with defects are studied, i.e. positive perfect wedge disclination, negative perfect wedge disclination, positive partial wedge disclination, and negative partial wedge disclination. The partial wedge disclinations are implemented by the array of edge dislocations in which the local structure consists of pentagon-heptagon atomic bonds. The equilibrium configuration is calculated by using large-scale atomic/molecular massively parallel simulator. After a detail examination, we found the site potential energy is proportional to the square of curvature. The fundamental knowledge obtained would be applicable to desgin/control the shape of 2D materials.