H-,2-@C-,60-及其二聚體的幾何結(jié)構(gòu)和電子結(jié)構(gòu)研究.pdf

1、南京理工大學(xué)碩士學(xué)位論文H@C及其二聚體的幾何結(jié)構(gòu)和電子結(jié)構(gòu)研究姓名：柏于杰申請學(xué)位級別：碩士專業(yè)：凝聚態(tài)物理指導(dǎo)教師：鄧開明20070601AbstractThegeometricandelectronicpropertiesofendohedralI／2fullerenesC60andD2hC120altestudiedusingthegeneralizedgradientapproximation(GOA)basedOilthed

2、ensityfunctionaltheory(oFt)WefirstdiSCUSI；theexistenceofthehydrogenaswell器itslnovelnailtinthecarboncage。thenanalyzeitsgeometricandelectronicstructuresn坨studiesshowthathydrogenispresentedintheformofmoleculeandthemostfavor

3、ableendohedralsiteisinthecentel“ofthecageandthehydrogenmoleculec￡lrlberotatedfreelyinsidethecage111einfluenceofthehydrogenonthecatboatcageisverysmallandeachcarboncageCarlkeepthe丘鋤_nestructureinvariably弧echangeoftheendohe

4、dralhydrogenmoleculeitse／fisalsoverysmallandCallbenegleetcd11艟ealeulatiOIlSfortheelectronicstracturcsshowthatwhenintroducingtheI12moleculeintotheC60andC120，thereissmallcontributiontodensityofstatebelowthefermienergyfrom一

5、8eVto5eV，andotherofenergydistributeandenergygapalmostdonotchangeandthenumberoftheelectronsthattransfer協(xié)thecarboncageisverysmallThese啪alsobeneglectedSOthatthecagestillkeepstheoriginalpropertyconstantlyAllthesephenomenaisd

6、uetotheveryweakv孤derW枷sforcebetweenthehydrogenmoleculeandthecarboncagesothatwhenmakpthehydrogenmoleculepointingtothedifferentdirections，theeffecttothecarboncageissmall，andthisalsoc髓betookaSaproofthatitcanInovc$freelyinth