简介：Theequilibriumgeometries,relativestabilities,andelectronicpropertiesofMnAgm(M=Na,Li;n+m≤7)aswellaspureAgn,Nan,Lin(n≤7)clustersaresystematicallyinvestigatedbymeansofthedensityfunctionaltheory.Theoptimizedgeometriesrevealthatfor2≤n≤7,therearesignificantsimilaritiesingeometryamongpureAgn,Nan,andLinclusters,andthetransitionsfromplanartothree-dimensionalconfigurationsoccuratn=7,7,and6,respectively.Incontrast,thefirstthree-dimensional(3D)structuresareobservedatn+m=5forbothNanAgmandLinAgmclusters.Whenn+m≥5,astrikingfeatureisthatthetrigonalbipyramidbecomesthemainsubunitofLinAgm.Furthermore,dramaticodd-evenalternativebehavioursareobtainedinthefragmentationenergies,secondorderdifferenceenergies,highestoccupiedandlowestunoccupiedmolecularorbitalenergygaps,andchemicalhardnessforbothpureanddopedclusters.Theanalyticresultsexhibitthatclusterswithanevenelectronicconfiguration(2,4,6)possesstheweakestchemicalreactivityandmoreenhancedstability.