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1、ARTICLEScanningTunnelingMicroscopySimulationsofNitrogen-andBoron-DopedGrapheneandSingle-WalledCarbonNanotubes†,‡,†,§†BingZheng,*PatrickHermet,andLucHenrard†ResearchCenterinPhysicsofMatterandRadiation(PMR),Faculte´sUniversitairesNotre-DamedelaPaix,61Ru
2、edeBruxelles,5000Namur,Belgium,and‡Department§ofMaterialsScience,JilinUniversity,Changchun130012,China.Currentaddress:UniversityofLiege,B-4000SartTilmanParLiege,Belgium.uningthepropertiesofcarbonnanotubes(NTs)andfew-layerABSTRACTWereportonstudiesofele
3、ctronicpropertiesandscanningtunnelingmicroscopy(STM)oftheTgraphene(FLG)bychemicalmodifi-mostcommonconfigurationsofnitrogen-orboron-dopedgrapheneandcarbonnanotubesusingdensitycationrepresentsoneofthemostpromis-functionaltheory.Chargetransfer,shiftoftheFe
4、rmilevel,andlocalizedelectronicstatesareanalyzedasafunctioningroutestoextendtheirapplicationpossi-ofthedopingconfigurationsandconcentrations.ThetheoreticalSTMimagesshowcommonfingerprintsforthebilities.Forexampleinthequestofcheapersamedopingtypeforgraphe
5、ne,andmetallicorsemiconductingnanotubes.Inparticular,nitrogenisnotimagedfuelcells,enhancedelectrocatalyticalprop-ertiesofalignedN-dopedNTs1andchangeincontrasttoboron.STMpatternsaremainlyshapedbylocaldensityofstatesofthecarbonatomsclosetotheinthehydrog
6、enadsorptionenergy2havedefect.STMimagesarenotstronglydependentonthebiasvoltagewhenscanningthedefectdirectly.However,beenreported.Otherapplications,suchasthescanningofthedefect-freesideofthetubedisplaysaperturbationcomparedtothepristinetubedependinggas
7、sensing,modificationofthetube/poly-ontheappliedbias.merinterfaceincomposite,andproteinim-mobilization,havealsobeeninvestigated.3KEYWORDS:carbonnanotubes·graphene·doping·densityfunctionalNTpropertiescanbecontrolledbothbytheory·electronicstructures·scann
8、ingtunnelingmicroscopychemicalcomposition(i.e.,theamountofdoping)andbyspecificgeometry(chiral-Bconcentrationcanbeupto15%.13Inter-ity)ofthetubes.Theselectionofchiralityestingly,thesp2graphiticbondingisnotcanbeonlyobtainedbypostproductiondrastica
