Equilibrium geometries and electronic properties of BenLi （n=2-15） clusters from first principles-中国期刊网

摘要 ThispaperstudiestheequilibriumgeometriesandelectronicpropertiesofBenandBenLiclusters,upton=15,byusingdensity-functionaltheory(DFT)atB3LYP/6-31G(d)level.Thelowest-energystructuresofBenandBenLiclustersweredetermined.Theresultsindicatethatasinglelithiumimpurityenhancesthestabilityandchemicalreactivityoftheberylliumclusters.Itfindsthatthegeometriesofthehostclusterschangesignificantlyaftertheadditionofthelithiumatomforn≥8.Thelithiumimpuritypreferstobeontheperipheryofberylliumclusters,andoccupiesvertexsites.BothBe4Li,Be9Li,andBe13Liwerefoundtobeparticularlystablewithhigheraveragebindingenergy,localpeaksofsecond-orderenergydifferenceandfragmentationenergies.ForalltheBenLiclustersstudied,wefoundchargetransfersfromtheLitoBesiteandco-existenceofcovalentandmetallicbondingcharacteristics.更多还原

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Equilibrium geometries and electronic properties of BenLi （n=2-15） clusters from first principles

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Equilibrium geometries and electronic properties of BenLi （n=2-15） clusters from first principles

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