带状碳单层与石墨基底之间相互作用的第一性原理计算

First principles calculations of interaction between an armchair-edge graphene nanoribbon and its graphite substrate

利用基于密度泛函理论的第一性原理计算,研究边缘为Armchair型带状碳单层与石墨基底的相互作用,结果发现,其间的相互作用导致双方发生变形,带状碳单层的禁带宽度较其独立存在时有所减小,但石墨基底的作用并不改变其能带结构的基本特征.

Based on the density functional theory,first principles calculations have been performed to study interaction of armchair-edge graphene nanoribbons and their graphite substrates. As a result,it has been found that the interaction gives rise to deformation of the graphene nanoribbons and the graphite substrates,and the deformed graphene nanoribbons have the energy band structures with band gaps smaller than those of the isolatedones.