物理学报2011，Vol.60Issue(10)：191-196,6.
氢化与非氢化石墨烯纳米条带的密度泛函研究
Density functional study on hydrogenation and non-hydrogenation graphene nanoribbon
摘要
Abstract
Based on density functional theory and first-principles method,we investigate the structure and the electronic property of graphene nanoribbion with width N=8 and with or without hydrogen saturation on their edge.Our results show that the carbon atoms on the edge of armchair graphene nanoribbon without the hydrogen saturation are bonded together by triple bonding,which is stronger and more sensitive than that in the case of hydrogen saturation.This type of graphene nanoribbon can serve as a kind of basic material for nano-sensor.Our band structure calculations indicate that both armchair and zigzag nanoribbions are of semiconductor possessing an energy gap.Furthermore,the energy gap of nanoribbon without hydrogen saturation is larger than that with hydrogen saturation,which implies that hydrogen saturation has distinct decoration to the property of the nanoribbon.By the calculation of the paramagnetism,ferromagnetism and anti-ferromagnetism states of the zigzag graphene nanoribbon,we find that anti-ferromagnetism state is the most stable among them,and its magnetism on the edge is strongest,which is suitable for the application in spinelectronics.关键词
石墨纳米条带/成键机理/电子结构/自旋分布Key words
graphene nanoribbon/bonding mechanism/electronic structure/spin distribution分类
化学化工引用本文复制引用
袁健美,毛宇亮..氢化与非氢化石墨烯纳米条带的密度泛函研究[J].物理学报,2011,60(10):191-196,6.基金项目
国家自然科学基金重点项目（批准号：11031006）、国家自然科学基金青年科学基金 （）
湖南省教育厅重点项目（批准号：09B103 10A117） 湖南省教育厅优秀青年项目资助的课题 （）
