小體系鈦金屬團簇的第一性原理電子結(jié)構(gòu)研究.pdf

1、湘潭大學(xué)碩士學(xué)位論文小體系鈦金屬團簇的第一性原理電子結(jié)構(gòu)研究姓名：韋世豪申請學(xué)位級別：碩士專業(yè)：凝聚態(tài)物理指導(dǎo)教師：游建強龔新高20000401韋世豪湘潭大學(xué)碩十論文Witllscienceandtechnologydevelopingandpowerofcomputerextremelyimproving，itispossiblethatnewman—madefunctionalmaterialCallbedesignedbycomp

2、utersimulationTransitionmetalclusters，foritsveryinterestingpropertiesandpotentialapplication，havebeenattractedconsiderableresearchinterestsinrecentyears，andachievedsplendidresults，butstudiesconcerningclustersoftitaniumar

3、escalc沱InthepaperwehavesystematicallystudiedtheelectronicstructureofthesmalltitaniumclustersTiM(^k2～10)byusingdensityfunctionaltheory(DFT)，andrevealedinmicrocosmicthattheelectronicstructureofthetitaniumclustersisfoundtob

4、ecomebulkatrelativelysmallclustersizes(attheeightatomcluster)Intheintroduction，thethinking、methodandpurposeofstudyFirstlythedensityfunctionaltheory(DFT)andlocaldensityapproximation(LDA)aleintroducedInchapterII，thediscret

5、everiationalmethod(DVM)formoleculesandclustersiSdescribedindetailnebasisfunctionsnumericalgridsutilized、potentialanddensityofstatearediscussed，aswellaSthetotalenergyInchapterIIIwereviewtheresultsofstudyaboutthetitaniumcl

6、ustersoverthepasttwodecadesandpointoutthatitismoredifficulttomakeadefinitiveassignmentofthebindingenergyofTi2becauseofthemanylowlyingstatesandthelargeeffectofinnershell(3sand3p)correlationThenthecharactersofdimerwerealso