M@C-,20-F-,20-（M=Li，Na，Be，Mg）和H-,20-@C-,80-X-,60-（X=H，F(xiàn)）幾何結(jié)構(gòu)和電子性質(zhì)計算研究.pdf

1、南京理工大學(xué)碩士學(xué)位論文M@CF（M=Li，Na，Be，Mg）和H@CX（X=H，F(xiàn)）幾何結(jié)構(gòu)和電子性質(zhì)計算研究姓名：曹青松申請學(xué)位級別：碩士專業(yè)：凝聚態(tài)物理指導(dǎo)教師：鄧開明20080601Abstract碩上論文AbstractSincethediscoveryandbulkpreparationofC60，theuniquepropertiesoffullereneshavebeenattractedattentionofallin

2、creasingnumberofscientistsTheresearchofthefullerenehydridesandfluoridesisoneofthemInthisarticle，thegeometrystructuresandelectronicpropertiesoftwokindsoffullerenederivativeshavebeeninvestigatedbydensityfunctionaltheorycal

3、culationsFirstofall，thegeneralizedgradientapproximation(GGA)basedondensityfunctionaltheoryisusedtoanalyzethegeometricandelectronicpropertiesoftheendohedralcomplexesM@C20F20(M=Li，NaBe，Mg)AllMatomsareinthecagecentre，andfol

4、lowingtheincreaseofthedopedatomicnumbertheCCbonddistancesbecomelongerandlongerbutCFbonddistanceshavelittlechangeThedopingenergyofallM@C20F20isnegativethatmeanstheencapsulationwouldprocessundercertainconditionTheelectroni

5、cstructurecalculationsindicatetllatthevalenceelectronoftheMatomstransfertotheLUMOofC20F20，andmakeittoformnewHOMOTwodistinctenergygapandmagneticpropertiesemerge，amongwhichtheenergygapisverysmallwithanetspinfordopingLiorNa

6、buttheenergygapisrelativelylargewithnonetspinfordopingBeorMgInthelastchapterthegeometricandelectronicpropertiesofCs0Hs0andH20@CsoF60arestudiedForCsoHsothemoststableisomeristhat20Hydrogensconnecting12pentagonsareinside，wh

7、ilethe60othersareoutsidethecage，confirmingthecorrectionoftlle“inout”isomerismpostulatedbySaundersInaddition，H20@CsoF60isexpectedtobecomeasubstituteforC60F60duetoitisagoodstabilityTheelectronicstructurecalculationsshowtha

8、ttheHatomshavethemajorandminorcontributionstothehigestoccupiedandthelowestunoccupiedorbitalsoftheH20@CsoI160respectivelyHowevertheFatomshavethemajorandminorcontributionstothehigestoccupiedandthelowestunoccupiedorbitalsof

9、theH20@Cs0Fr0respectivelywhiletheHatomshavenocontributiontothebothHOMOandLUMOInaddition，thetwoMoleculesofH20@CsoH60andH20@CsoF60showthecharacteroftheclosedshellstructureswitllnomagneticmomentKeywords：C20F20，M@C20F20，H20@