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dc.contributor.authorTang, Shaobin
dc.contributor.authorCao, Zexing
dc.contributor.author曹泽星
dc.date.accessioned2012-03-12T01:50:41Z
dc.date.available2012-03-12T01:50:41Z
dc.date.issued2011-02-18
dc.identifier.citationCOMPUTATIONAL MATERIALS SCIENCE,2011,50(6):1917-1924zh_CN
dc.identifier.issn0927-0256
dc.identifier.urihttp://dx.doi.org/doi:10.1016/j.commatsci.2011.01.039
dc.identifier.uriWOS:000289605100012
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/11715
dc.description.abstractDensity functional calculations have been used to investigate the effect of the N doping on the electronic and magnetic properties of finite-size and open-ended zigzag carbon nanotubes (CNT). The carbon atoms at the edge site are more easily replaced by N atoms energetically, compared to other sites. The single N atom substitution can reduce the magnetic moment of edge carbon atoms near the doping site and result in the suppression of spin polarization. Such spin suppression is independent of tube diameter and it can be ascribed into perturbation of the pi/pi* state localized at the doped edge. At low N-doping concentrations, the finite-length zigzag CNTs can maintain an antiferromagnetic (AFM) ground state, but the conversion from AFM to a nonmagnetic state can occur at high impurity concentrations. More interestingly, the tunable electronic properties from the half-semiconducting to semiconducting state can be realized in these N-doped finite-size and open-ended CNTs if subjected to a variably external electric field along the tube axis. (C) 2011 Elsevier B.V. All rights reserved.zh_CN
dc.description.sponsorshipNational Science Foundation of China[20733002, 20873105]; Ministry of Science and Technology[2011CB808504]zh_CN
dc.language.isoenzh_CN
dc.publisherELSEVIER SCIENCE BVzh_CN
dc.subjectZigzag carbon nanotubeszh_CN
dc.subjectNitrogen dopingzh_CN
dc.subjectDensity functional calculationszh_CN
dc.subjectSpin suppressionzh_CN
dc.subjectMagnetic propertieszh_CN
dc.titleElectronic and magnetic properties of nitrogen-doped finite-size and open-ended zigzag carbon nanotubeszh_CN
dc.typeArticlezh_CN


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