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1、ChemicalPhysicsLetters578(2013)97–101ContentslistsavailableatSciVerseScienceDirectChemicalPhysicsLettersjournalhomepage:www.elsevier.com/locate/cplettTransportpropertiesofchemicallyfunctionalizedgraphenenanoribbonaabca,⇑C.Q.Qu,C.Y.Wang,L.Qiao,S.S.Yu,H.B.Lia
2、KeyLaboratoryofFunctionalMaterialsPhysicsandChemistryoftheMinistryofEducation,JilinNormalUniversity,Siping136000,People’sRepublicofChinabCollegeofScience,ChangchunUniversity,Changchun130022,People’sRepublicofChinacDepartmentofMaterialsScienceandKeyLaborator
3、yofAutomobileMaterialsofMOE,JilinUniversity,Changchun130012,People’sRepublicofChinaarticleinfoabstractArticlehistory:Weperformatheoreticalcalculationinchemicallyfunctionalizedzigzaggraphenenanoribbons,whichReceived22April2013areterminatedwithdifferentsingle
4、atomsorgroups,usingdensityfunctionaltheoryandnonequilibriumInfinalform31May2013Green’sfunctiontechniques.ThecalculationresultsrevealthatthesedifferentspeciesofatomsandAvailableonline13June2013groupshaveasignificantimpactontheedgestatesnearFermilevelaswellasth
5、espin-dependentelec-tronictransportproperties.ThecalculatedI–Vcurvesexhibitnegativedifferentialresistance,whichcanbeusedforapplicationinmolecularspinelectronicdevice.Ó2013ElsevierB.V.Allrightsreserved.1.Introductionofphysics[18].Spin-polarizedtransportinZGN
6、Rsmightalsobepossibleduetothepredictedexistenceofahalf-metallicstateinFollowingthesuccessfulisolationofgraphenebyGeimandthepresenceofatransverseelectricfield.ThisfindingprovidesNovoselov[1],therehasbeengrowinginterestingraphenenano-usinsightstounderstandcarri
7、ertransportinGNRs.Manyinterest-ribbons(GNRs)patternedfromgraphene.Inparticular,zigzagGNRingphysicalpropertiessuchassingle-electroncharacteristic[19],(ZGNR)isoneofthesystemsmostintenselystudiedduetothenegativedifferentialresistance(NDR)[20,21],molecularrecti
8、fica-presenceofedgestatesintheelectronicstructure,whichiscrucialtion[22,23],andfield-effectcharacteristics[24,25]havebeeninthespintronicsapplication.Generally,inmoststudies,theedgefoundinsuchdevices.Thed
