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1、PhysicaB407(2012)204–208ContentslistsavailableatSciVerseScienceDirectPhysicaBjournalhomepage:www.elsevier.com/locate/physbAtomicandelectronicstructuresofdivacancyingraphenenanoribbonsa,1a,n,1bJunZhao,HuiZeng,JianweiWeiaCollegeofPhysicalScienceandTechnology,YangtzeUniversity,Jingzho
2、u,Hubei434023,ChinabSchoolofMathematicsandPhysics,ChongqingUniversityofTechnology,Chongqing400054,ChinaarticleinfoabstractArticlehistory:FirstprinciplescalculationshavebeenperformedtoinvestigatetheelectronicstructuresandtransportReceived2May2011propertiesofdefectivegraphenenanoribb
3、ons(GNRs)inthepresenceofpentagon–octagon–pentagonReceivedinrevisedform(5–8–5)defects.Electronicbandstructureresultsrevealthat5–8–5defectsinthedefectivezigzag6October2011graphenenanoribbon(ZGNR)isunfavorableforelectronictransport.However,suchdefectsintheAccepted17October2011defectiv
4、earmchairgraphenenanoribbon(AGNR)giverisetosmallerbandgapthanthatinthepristineAvailableonline20October2011AGNR,andeventuallyresultsinsemiconductortometal-liketransition.Thedistinctrolesof5–8–5Keywords:defectsintwokindsofedged-GNRareattributedtothedifferentcouplingbetweenpnandpsubba
5、ndsGrapheneinfluencedbythedefects.OurfindingsindicatethepossibilityofanewroutetoimprovetheelectronicPointdefectstransportpropertiesofgraphenenanoribbonsviatailoringtheatomicstructuresbyionirradiation.Electronictransport&2011ElsevierB.V.Allrightsreserved.Firstprinciple1.IntroductionPr
6、eviousexperimentshavedemonstratedthatirradiatingcarbonnanostructureswithelectronorionbeamscanconven-Theuniqueelectronicandtransportpropertiesmakethegraphenetionallyintroducevacancydefectsincarbon-basednanomaterialsmaterialasubjectofgreatinterestforelectronicdeviceapplications[11].S
7、everalcontrollabledefects,suchasStone–Wales(SW)[1,2].Thenovelpropertiesofgrapheneoriginatefromthelineardefect[12],adatoms[13],vacancies[14,15],substitution[16]energydispersionatthetwononequivalentDiracpoints,calledKandanddisorder[17],havebeenevidencedinGNRs.Morerecently,0Kvalleys,w
8、heretheconductancebandconi
