Basic　properties　of　cuboctahedral　Pd-Pb　clusters　ranging　from　13　to　116　atoms　were　studied　by　computational　analysis,　and　the　effects　of　doped　Pb　atoms　on　Pd　clusters　were　investigated.　The　average　bond　length　of　Pd-Pb　clusters　was　found　to　be　similar　to　0.1　A　longer　than　pure　ones,　but　doped　Pb　atoms　did　not　constantly　expand　the　Pd-Pd　bond　lengths　in　Pd-Pb　clusters　owing　to　size　effect.　In　addition,　doped　Pb　atom　changed　the　thickness　of　surface　phase　and　surface　morphology　of　Pd　cluster.　The　chemical　activity　of　Pd　clusters　could　be　enhanced　by　the　doped　Pd　atoms,　although　an　enough　size　was　required.　Lead　atoms　essentially　changed　the　surface　charge　population　of　Pd　clusters.　The　Pd　atoms　in　Pd-Pb　clusters　were　seen　to　become　more　electrophilic　than　in　pure　Pd　clusters,　and　the　probability　of　being　attacked　by　nucleophilic　reagent　could　be　comparable　with　that　of　being　attacked　by　electrophilic　reagent.　Total　electron　density　and　deformation　electron　density　revealed　that　the　nature　of　interaction　between　metal　atoms　was　metal　bond.　Weak　covalent　bond　might　exist　when　clusters　were　in　small　size.　(C)　2011　Elsevier　B.V.　All　rights　reserved.