基于第一原理計算的Cu-Ni二元金屬團簇穩(wěn)態(tài)結(jié)構(gòu).pdf

1、河北師范大學碩士學位論文基于第一原理計算的CuNi二元金屬團簇穩(wěn)態(tài)結(jié)構(gòu)姓名：馮翠菊申請學位級別：碩士專業(yè)：凝聚態(tài)物理指導教師：劉英20050508河北師范大學碩士畢業(yè)論文AbstractCIusters，asanewformofsubstance，showmanynovelanduniquepropertiesbothinphysicsandchemistryThedetailedknowledgeoftheatomicstructur

2、eofclusters，andthedependenceofstructureonsizeisallintriguingissueDuetOtheiruniquegeometricalarrangements，physical，chemical，electronicandmagneticproperties，thestudiesofclustersCangreatlyfacilitateandpromotethefimdamentala

3、ndappliedresearchofmanyrelatedsubjects，suchasphysics，chemistryandmaterialsThegeometrystructuralstabilitytheelectronicstructuresandthemagneticpropertiesarethreeimportantcoupledquestionsintheclusterresearch，Theknowledgeont

4、hemcailgiveUSmoreinsightintothephysicalandchemicalpropertiesDuringthelastdecade，researchprogresswithrespecttomixed／dopedclustershasbeensystematicallyreviewedwiththeemphasisontheelectronicandgeometricstructuresofvariouski

5、ndofmixed／dopedsystemsUnfortunatelydespiteofthegreatsuccess013thefirstprinciplecalculationalmethodbasedondensityfunctiontheoryanditsbroadapplications，itisstilldifficulttocalculatethecomplicatedcharacteristicofsystemwitht

6、housandsuponthousandsatomsbyabinitiomethodbasedontheactualcalculationalconditionandtheoreticsThereforetheeffectiveinteratomicpotentialsarewidelyusedandplayinganimportantroleintheinvestigationofthestatics，dynamicsandstati

7、sticalmechanicsforvariousmaterialsinpresentwork，theuniversalinteratomicpotentialsandmany—bodypotentialshavebeenintroducedOuraiminthispaperistostudythestablegeometrystructtueofclusterscomposedoftwotypeoftransitionatomsusi

8、ngtheChen’Slatticeinversionmethod，whichisbasedonthefirstprinciplecalculationsandwiththevirtuallatticetechnique，F(xiàn)orthispurpose，weconcentrateonthesystemsCuNiandwestudyclusterswith4～22and43，55atomsMoreover，weinvestigatether