First principles calculations of interaction between an armchair-edge graphene nanoribbon and its graphite substrate
带状碳单层与石墨基底之间相互作用的第一性原理计算

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.