Deformation of Single-Walled Carbon Nanotubes by Interaction with   Graphene: A First-Principles Study

doi:10.1002/jcc.23844

CORC > 北京大学 > 化学与分子工程学院

	Deformation of Single-Walled Carbon Nanotubes by Interaction with Graphene: A First-Principles Study
	Wang, Xiao ; Yang, Juan ; Li, Ruoming ; Jiang, Hong ; Li, Yan
刊名	journal of computational chemistry
	2015
关键词	single-walled carbon nanotubes graphene first-principles calculations interaction deformation TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD TRANSPARENT CONDUCTORS ELECTRONIC-PROPERTIES HYBRID MATERIALS BASIS-SET EFFICIENCY GROWTH FILMS
DOI	10.1002/jcc.23844
英文摘要	The interaction between single-walled carbon nanotubes (SWNTs) and graphene were studied with first-principles calculations. Both SWNTs and single-layer graphene (SLG) or double-layer graphene (DLG) display more remarkable deformations with the increase of SWNT diameter, which implies a stronger interaction between SWNTs and graphene. Besides, in DLG, deformation of the upper-layer graphene is less than in SLG. Zigzag SWNTs show stronger interactions with SLG than armchair SWNTs, whereas the order is reversed for DLG, which can be interpreted by the mechanical properties of SWNTs and graphene. Density of states and band structures were also studied, and it was found that the interaction between a SWNT and graphene is not strong enough to bring about obvious influence on the electronic structures of SWNTs. (c) 2015 Wiley Periodicals, Inc.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000351207800003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Multidisciplinary; SCI(E); EI; PubMed; 0; ARTICLE; h.jiang@pku.edu.cn; yanli@pku.edu.cn; 10; 717-722; 36
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/149641]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Wang, Xiao,Yang, Juan,Li, Ruoming,et al. Deformation of Single-Walled Carbon Nanotubes by Interaction with Graphene: A First-Principles Study[J]. journal of computational chemistry,2015.
APA	Wang, Xiao,Yang, Juan,Li, Ruoming,Jiang, Hong,&Li, Yan.(2015).Deformation of Single-Walled Carbon Nanotubes by Interaction with Graphene: A First-Principles Study.journal of computational chemistry.
MLA	Wang, Xiao,et al."Deformation of Single-Walled Carbon Nanotubes by Interaction with Graphene: A First-Principles Study".journal of computational chemistry (2015).