title: From Graphene to Carbon Nanotubes: Variation of the Electronic States and Nonlinear Optical Responses.
abstract: From the same piece of graphene sheet, (3, 3) and (6, 0) carbon nanotube clips were obtained on the basis of the different manners of rolling. The nature of the electronic state varies differently with different manners of rolling and is significantly affected by zigzag edges. The intermediate structures formed during the rolling process were functionalized with fluorine and oxygen atoms to investigate the electronic states and nonlinear optical (NLO) responses. Passivation of the intermediate structures with fluorine neither changes the nature of electronic states and nor improves the NLO responses. In constrast, passivation with oxygen enhances the NLO properties and changes the electronic states of the structures upon passivating at the open zigzag edges.
authors.affiliation: State Key Laboratory of Urban Water Resource and Environment, Institute of Theoretical and Simulational Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin, 150080 (P. R. China).
authors.forename: Yang-Yang
authors.initials: YY
authors.lastname: Hu
authors.affiliation: State Key Laboratory of Urban Water Resource and Environment, Institute of Theoretical and Simulational Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin, 150080 (P. R. China).
authors.forename: Jia
authors.initials: J
authors.lastname: Gu
authors.affiliation: Department of Physics, Harbin Institute of Technology, 150001 Harbin (P. R. China). tccliweiqi@hit.edu.cn.
authors.forename: Wei-Qi
authors.initials: WQ
authors.lastname: Li
authors.affiliation: State Key Laboratory of Urban Water Resource and Environment, Institute of Theoretical and Simulational Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin, 150080 (P. R. China).
authors.forename: Li
authors.initials: L
authors.lastname: Yang
authors.affiliation: Institute of Theoretical Chemistry and College of Chemistry, Jilin University, 130023 Changchun (China).
authors.forename: Ji-Kang
authors.initials: JK
authors.lastname: Feng
authors.affiliation: State Key Laboratory of Urban Water Resource and Environment, Institute of Theoretical and Simulational Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin, 150080 (P. R. China). tianwq@hit.edu.cn.
authors.forename: Wei Quan
authors.initials: WQ
authors.lastname: Tian
keywords: electronic state; fluorine; graphene; nanotubes; nonlinear optics