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1、中国科技论文在线http://www.paper.edu.cnEffectsofcontactgeometryandnitrogenatomsontheelectronictransportpropertiesofPhenazineCompounds**5ZHAOJingfen,ZOUDongqing,LIUDesheng(SchoolofPhysics,ShandongUniversity,Jinan250100,China)Abstract:ByusingthenonequilibriumGreen'sfunctionfor
2、malismincombinationwiththedensityfunctionaltheory,wehavestudiedtheelectronictransportpropertiesofthreephenazinederivativeswhicharelinkedtogoldelectrodesthroughthiol-goldbonds.Wecanseethatthecurrentsthroughthe10topconfigurationsareremarkablylargerthanthatofhollowones.
3、Thatistosay,thecontactpositiondoesaffecttheelectronictransportproperties.Wealsofindthatthemoleculedevicesexhibitednegativedifferentialresistancephenomenonwhenthemetal-moleculecontactmodelistop.Themechanismsareproposedforthesephenomena.Keywords:phenazinecompounds,cont
4、actgeometries,negativedifferentialresistance150IntroductionTheelectronictransportpropertiesofsinglemoleculeshaveattractedmoreandmoreattentionattheforefrontofnanoelectronicsresearchfortheirpossibleusesaselectroniccomponents.Inrecentyears,manyresearchgroupshavebeendeve
5、loping[1-2]20severaltechniques,suchasscanningtunnelingmicroscopyandmechanicallycontrollablebreakjunctionexperimentstocharacterizethechargetransportthrough[3]molecularjunctionsformedbyasinglemoleculeoranensembleofmolecules.Theprogresseshavemadeitpossibletodesignasingl
6、emoleculardeviceandcontroltheelectronictransportpropertiesonmolecularscale.Differenttheoreticaland25experimentalresultshaveillustratedthecapabilityofemployingmoleculesinrelatingthechemicalstructureofmoleculestotheirelectronicpropertiesforbuildingdevices[4-8]withinter
7、estingproperties,forexample,memories,rectiers,negativedifferentialresistances,diodesandswitches.Surely,moleculesareofgreatinterestforapplicationinelectronicdevicesbecauseoftheirsmallsize,recognitionproperties,uniqueability[9]30toself-assembleandversatilityoftheirchem
8、icalmodificationandcustomization.Therefore,theabilitytomeasureandcontrolchargetransportacrossthemetal-molecule-metaljunctionisofcon
