title: Regioselective multistep reconstructions of half-saturated zigzag carbon nanotubes.
abstract: The open edge reconstruction of half-saturated (6,0) zigzag carbon nanotube (CNT) was introduced by density functional calculations. The multistep rearrangement was demonstrated as a regioselective process to generate a defective edge with alternating pentagons and heptagons. Not only the thermal stability was found to be enhanced significantly after reconstruction but also the total spin of CNT was proved to be reduced gradually from high-spin septet to close-shell singlet, revealing the critical role of deformed edge on the geometrical and magnetic properties of open-ended CNTs. Kinetically, the initial transformation was confirmed as the rate-determining step with relatively the largest reaction barrier and the following steps can take place spontaneously. © 2016 Wiley Periodicals, Inc.
authors.affiliation: Institute for Chemical Physics and Department of Chemistry, School of Science, Xi'an Jiaotong University, Xi'an, 710049, China.|Fukui Institute for Fundamental Chemistry, Kyoto University, 606-8103, Japan.
authors.forename: Wei-Wei
authors.initials: WW
authors.lastname: Wang
authors.affiliation: Institute for Chemical Physics and Department of Chemistry, School of Science, Xi'an Jiaotong University, Xi'an, 710049, China.
authors.forename: Jing-Shuang
authors.initials: JS
authors.lastname: Dang
authors.affiliation: Institute for Chemical Physics and Department of Chemistry, School of Science, Xi'an Jiaotong University, Xi'an, 710049, China.
authors.forename: Xiang
authors.initials: X
authors.lastname: Zhao
authors.affiliation: Fukui Institute for Fundamental Chemistry, Kyoto University, 606-8103, Japan.
authors.forename: Shigeru
authors.initials: S
authors.lastname: Nagase
keywords: carbon nanotubes; density functional theory; magnetic properties; reconstruction; structural defects