基于第一性原理計(jì)算的Ni-Al團(tuán)簇的穩(wěn)態(tài)結(jié)構(gòu)研究.pdf

1、河北師范大學(xué)碩士學(xué)位論文基于第一性原理計(jì)算的NiAl團(tuán)簇的穩(wěn)態(tài)結(jié)構(gòu)研究姓名：李文娜申請(qǐng)學(xué)位級(jí)別：碩士專業(yè)：凝聚態(tài)物理指導(dǎo)教師：劉英20050920捌托鄹范大學(xué)同等學(xué)力融|。學(xué)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(shí)stnlcturalstability’Ⅱleelectronicstmcturesandthemagneticpr叩ertiesaremreeimport

4、antcoupledquestionsinthecIusterresearchTheknowledgeonmemcangiveusmoreinsi曲tintothephysicala11dchemicalpr叩ertiesDuringtllelastdccade，rcsearchprogresswithrespecttomixed／dopedcltlStershasbeensystematicallyreviewedwiththeemp

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