GBT 5836.1-1992 建筑排水用硬聚氯乙烯管材.pdf

物理化学学报( yuli Huaxue Xuebao)
Ma
Acta Phys.-Chim.Sin.2011,27(5),1103-1107
rticle
www.whxb.pkuedu.cn
孔洞石墨烯纳米带的电子输运性质
孙大立彭盛霖1欧阳俊1欧阳方平1
(中南大学物理科学与技术学院,长沙410083;2北京大学化学与分子工程学院,北京分子科学国家实验室,北京100871)
摘要:基于密度泛函理论的计算模拟,对含有孔洞的 Zigzag型石墨烯纳米带(N=17,N为碳链数目)结构进行
优化,进一步计算得到体系存在不同孔洞时的电子输运性质研究结果表明:当存在单个孔洞时,体系的导电性
不仪与量子限域效应有关,还受到孔泂对称性的束缚,且斜向对称比纵向对称受到的束缚更大;对于双孔洞的
情况,由于孔洞间的耦合作用,体系的导电性在较大距离范围内大体上随孔洞间距的增大而増强,同时会出现
些量子现象,这可用一维对称双势垒模型来解释
关键词:石墨烯纳米带;纳米孔洞;量子限域效应;对称性
中图分类号:O641
Electronic Transport Properties of Graphene Nanoribbons with
Nanoholes
SUN Da-li' PENG Sheng-lin OUYANG Jun OUYANG Fang-ping'2
(School ofphysics Science and Technology, Central South University, Changsha 410083, P R. China; College of Chemistry and
Molecular Engineering, Beijing National Laboratory for Molecular Sciences, Peking University, Beijing 100871, P. R. China)
Abstract: Based on the density of the general theory, the structures of zigzag graphene nanoribbons
(ZGNRS)(=17, N is the number of carbon chain with nanoholes are optimized and then et the transpor
proper of te electrons in ese sysems with iferent oles hrough the calculation. The results show
that the conductance is not only related to the quantum confinement effect, but also confined by the
symmetry of the hole and the configuration of the diagonal symmetry is larger than the longitudina
symmetry s in the presence of a single-hole. In the case of two holes, the conduction of the system is
d anced with the growth of the distance between the two holes because of the coupling effect. At the
same time, we can get some quantum phenomenon which can be explained by the model of one-
dimensional double barrier
Key Words: Graphene nanoribbon: Nanoholes Quantum confinement effect; Symmetry
1引言
位缺陷等等,缺陷的存在会对纳米带的电学、
石瞾烯纳米带因具有独特的几何结构、丰常的磁学等性质造成影响,从而给石墨烯纳米带的应用
电子学性质而有广泛的应用前景.在制备石墨烯纳带来了很多的未知因素.
米带中不可避免地存在缺陷,比如杂质原子取代、
孔洞结构是在制作石墨烯纳米带过程中不可避
Received: Deccmber 12, 2010, Revised January 15, 2011: Published on Web: April 8, 2011
Correspondingauthor.Email:ouyangyh@pku.edu.cn:Tel:+86-1381180009
The project was supported by the China Postdoctoral Scicnce Foundation(201003009, 20090460145], Fundamental Research Funds for the Central
Universities, China(201012200053), Science and Technology Program of Hunan Province, China(2010DF 11), and Science Develop Foundation
of Central South University, China(08SDF02
中国博士后科学基金特别別资助项目(201003009020090460145,中央高校基本科研业务费(20101220030,湖南省科技计划项目(2010DF41)
和中南大学理科发展基金(08SDF02,O9SDFOり)资助
O Editorial office of Acta Physico-chimica Sinica