富勒烯衍生物結(jié)構(gòu)和譜學(xué)性質(zhì)的理論研究.pdf

1、大連理工大學(xué)碩士學(xué)位論文富勒烯衍生物結(jié)構(gòu)和譜學(xué)性質(zhì)的理論研究姓名：米衛(wèi)紅申請(qǐng)學(xué)位級(jí)別：碩士專業(yè)：物理化學(xué)指導(dǎo)教師：郝策20061217大連理工大學(xué)碩士學(xué)位論文TheoreticalstudyonstructureandSpectrumofDerivativesofFullereneAbstractForalongtime，carbonhadbeenknownastwoallotropes，charcoalanddiamondButthe

2、firstfullerence—C60discoveredin1985，broughtanewknowledgetopeopleaboutcarbonandledtoafirenewfullerenessubjectestablishedInrecenttwodecadesFullereneshavewidelyinfluencedmanystudyfieldssuchasphysicschemiseymaterialbionomyan

3、dmedicalscienceandholdgreatpromiseforapplicationsTheinvestigationsoffullereneshavebeenseverelylimitedbecauseofalackofinformationobtainedbymeansoftraditionalstl“ucBlresdeterminingmethodduetotheirtypicallyformedinex仃emelyl

4、owyieldsRecemly，withthedevelopmentofthecomputertechnologyandtheaccomplishmentonquantumchemistrytheory，quantumchemistrycalculationasanassistantplaysahugeroleindeterminingthestructuresoffullerenesSincethemethodforproducing

5、macroscopicquantiti鼯ofC60wasdiscoveredin1990，methodicalstudies01“1fullerenesexpandquicklyChemicalmodificationisallimportantarcainfullcrencsresearchInchapter2basingonthelimiteddata(mLCandUV—Visspectrum)of2isomersofC∞03obt

6、alningfromexperiment5kindspossibleisomerswereselectedandtheirstable蚰mctll∞，dipolemomentHOMOLUMOgap，electronicspec=Ⅱ岫andIRsp∞饑?yán)瞱e他calculmedComparingwiththeHPLCandUVVisspectrumtwopossibleffUuc／ture$wereproposedwhichmatchin

7、gtheexperimentproductsverywellFullereneisageneral“舢∞knowledgingthefamilyofhollowcagecarbonclustersmadeupofanevennumberoftriplycoordinatedCarbonsarrangedwithtwelvepentagonalringsandavaryingnumbersofhexagonalringsAlldiscov

8、eredfullerenesinexperimenthavesymmetryThepoimgroupsymmetryisimportantforboththeoreticalandspectroscopicstudiesofthefullerenesSo，grouptheorybt∞omesapowerfultoolinstudyingthestructuresandotherpropertiesoffullerenesInchapte

9、r3，bymeansofgrouptheory，therepresentativepatchesofIrC卯a(chǎn)ndD3hC74explainedindetailThefirstreportofpreparationofmetallofullerenesLa@Cs2inmacroscopicquantitiesin1991raisedanupsurgeofresearchonmetallofullerencsInchapterg，bymo

10、ansofquantumchemistrycalculationPESandvibratoryspectrumofmetallofullerenesSr@C74andBa@C74werestudiedandapossiblechanneloftwoC2symmetryisomersinvertinginroomtemperaturewerepresentedInchapter5accordingt01’CNMRspectrumobta曲

11、gbyotherresearcherandthePESofCa@C74andYb@CT4，amotionmodelofM2@C742werepropoundedAccordingtothismotionmodel，all9lineson”CNMRofCa@C74andYb@C74wereidentified，Keywords：fuHerenes；representativepatch；spectrum；metallofullerenes