Open AccessFirst principles calculations of interaction between an armchair-edge graphene nanoribbon and its graphite substrate
Author(s) -
Yu Dong-Qi,
Zhaohui Zhang
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.036104
Subject(s) - graphene , materials science , graphite , graphene nanoribbons , enhanced data rates for gsm evolution , condensed matter physics , density functional theory , band gap , substrate (aquarium) , deformation (meteorology) , electronic band structure , nanotechnology , composite material , optoelectronics , physics , quantum mechanics , telecommunications , oceanography , geology , computer science
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.