期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 114, 期 29, 页码 12749-12753出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp103195u
关键词
-
资金
- Institute of High Performance Computing (IHPC)
- Hitachi Research Lab [IHPC/CMS/Q08-001]
We performed ab initio calculations to study the effect of out-of-plane deformation on the electronic structures of graphene nanoribbons. We find that the band gap of severely curved GNR is significantly modified and a semiconductor-metal transition can be observed under the radial deformation. The band gap changes mainly arise from the hybridization of sigma and pi orbitals and the modification of orbital interactions. It is possible that good geometry control can result in semiconductor-metal transition in deformed graphene nanoribbons.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据