分子導線的設計及其電荷輸運性質的理論研究

1、蘭州大學碩士學位論文分子導線的設計及其電荷輸運性質的理論研究姓名：謝克鋒申請學位級別：碩士專業(yè)：化學有機化學指導教師：張浩力20100501謝克鋒蘭州大學2007級碩士畢qk論文摘要AbstractThisthesisaimsatdesigningnovelmoleculardevicesandunderstandingtheelectrontransportandmagneticpropertiesofthemoleculardevi

2、cesNewtypesofmoleculardevicescontainingmultiplemetalcoreorconformationtunablestructuralunitesweredesignedandtheirelectronicandmagneticpropertieswerestudiedbyfirstprinciplestudiesTheapplicationsofthenewdevicesinmolecularr

3、ectifiermolecularswitchandgassensorwerediscussedThemainfindingsoftheworkare：INewtypeofmolecularwiresbasedonmetalcomplexhasbeendesignedforthefirsttimeTheelectrontransportpropertiesofcomplexmolecularwiresCanbetunedbythemet

4、alatomsThecomplexmolecularwirescontainingtwodifferentmetalatomsexhibitrectificationproperties，andshowreversiblerectificationeffectinsomebiasrange2AmineandnitrylsubstitutedazobenzenesweredesignedasnewmolecularswitchesThes

5、emoleculeshavetwostableconformations，whichgivedifferentconductanceThetwostableconductancestatesCanbeappliedindesigningnewmolecularswitches3Theelectrontransportpropertiesofbipyridyldinitrodithiol(BPDN)havebeenstudiedTheex

6、perimentalobservationthatBPDNhastwostableconductancestatesisinterpretedbyitconformationchange4Thecomplexofagraphenelikeporphyrinsheethasbeendesignedforthefirsttime，andtheelectronicandmagneticpropertiesofthesheetscontaini

7、ngdifferentmagneticmetalionswerestudiedTheapplicationfordetectingNOgasbasedonthechangeofmagneticpropertieshasbeendiscussedKeywords：Firstprinciplecalculation；DFT；NEGF；chargetransport；molecularwires；molecularswitch；molecul