基于第一性原理計算的Ni-Al團簇的穩(wěn)態(tài)結構研究.pdf

1、河北師范大學碩士學位論文基于第一性原理計算的NiAl團簇的穩(wěn)態(tài)結構研究姓名：李文娜申請學位級別：碩士專業(yè)：凝聚態(tài)物理指導教師：劉英20050920捌托鄹范大學同等學力融|。學位論殳FIRSTPRINCIPLESCALCULATIoNSoFSTABLEGEoMETRIESoFNI_ALCLUSTERsAbstractClusters，asanewformofsubstance，showmanynovelanduniquepropertie

2、sbothinphysicsandchemistryThedetailedknOwledgeofdleatomicsn_uctureofclusters，andmedependenceofstfuctul℃onsizeisaIlintriguingissueDuetomeiruniquegeome竹icalam啪gementS，physical，chemical，electronicandmagneticproperties，mestu

3、diesofclusterScangreatlyfacilitateandpromotethe如nd鋤entalandappliedresearchofmanyrelatedsubjects，suchasphysics，chemistryandmaterials，11legeome時stnlcturalstability’Ⅱleelectronicstmcturesandthemagneticpr叩ertiesaremreeimport

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5、haSisontheelectIDnicandgeome竹icsnuctlH℃sofv盯主ouskindsofmixe“dopedsystemsUnfonlmately’despiteofthegreatsuccessonthefirstprincipiecalculationalmemodbasedondenSi夠缸nctionmeoryanditsbroad叩plications，itisstilldif玨cuhtocalculat

6、ethecomplicatedcharacteristicofsystemwiⅡlthousandsuponthousandsatomsby日6扔if面me出odbasedontheactualcalculationalconditionandmeoryThereforetheeffectiveinteratomicpotentialsarewidelyusedandplayinganimportantr01eintheinvestig

7、ationofthestatics，dyn鋤icsandstatisticalmechanicsforvariousmaterialsInpresentwork，theuniVersalinteratomicpotentialsandmanybodypotentialshaVebeenintroducedOuraiminmisp印eristostudythestablegeome臼哆strIlctureofclusterscompose