Electron transport through molecular wires based on a face-shared bioctahedral motif

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1、C.R.Chimie15(2012)176–183ContentslistsavailableatSciVerseScienceDirectComptesRendusChimiewww.sciencedirect.comFullpaper/Me´moireElectrontransportthroughmolecularwiresbasedonaface-shared§bioctahedralmotifViteshMistry,ViharP.Georgiev,JohnE.McGrady*InorganicChemistryLaboratory,De

2、partmentofChemistry,UniversityofOxford,SouthParksRoad,OxfordOX13QR,UnitedKingdomARTICLEINFOABSTRACTArticlehistory:Densityfunctionaltheoryinconjunctionwithnon-equilibriumGreen’sfunctionsisusedReceived1June2011toexploretheelectrontransportpropertiesofaseriesofmoleculesbasedonthe

3、face-Acceptedafterrevision3November2011sharedAvailablebioctahedral(M2Cl9)motif.Themetal-metalbondordersinthechosenmolecules,online9December2011Cl]3–,3–3–[Rh29[Ru2Cl9]and[Mo2Cl9]varyfrom0(Rh)to1(Ru)and3(Mo),andthecalculationsindicatethatthereisadirectcorrelationbetweenconductan

4、ceandbondKeywords:Cl]3–caseorder.The[Mo29isparticularlyinterestingasitiswellknownfromDensityfunctionaltheorycrystallographicElectronstudiestobeveryflexible,theMo–MobondlengthvaryingoverarangetransportofMetal-metal0.35A˚dependingoncation.Theupperlimitofthisrangemarksthepointwhe

5、rebondscomponentshomolyticcleavageofthedpofthetriplebondiscomplete,andthishasamarkedimpactonelectrontransport.Thelocalizationofthemetal-basedorbitalsmeansthatthoseontheleft(source)andright(drain)sidesrespondverydifferentlytoappliedbias,givingrisetoresonanceeffectsatparticularb

6、iasvoltages,andhencetonegativedifferentialresistanceeffects.ß2011Acade´miedessciences.PublishedbyElsevierMassonSAS.Allrightsreserved.1.Introductionunitcanactsimilarlyasanefficientspinfilter.Genuinemolecular‘wires’requirerathermoreextendedarrays[7],Inthefieldofmolecularelectronics

7、[1,2],nanoscaleandinthiscontextthesandwichcomplexes[ML]n,withanaloguesofmacroscopicwires,diodesandtransistorsL=cyclopentadienyl[8,9,10],benzene[11],borazine[12],areacentraltarget.Conjugatedorganicsystems[3],borolyl[13]orcyclooctatetraenyl[14]havebeenexten-wherethepframeworkpro

8、videsanaturalpathwayforsivelystudied.Theinteractionsbetweenme