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1、第30卷第6期計(jì)算物理Vo1．30．No．62013年11月CHINESEJOURNALOFCOMPUTATIONALPHYSICSNov．，2013ArticleID：1001-246X(2013)06·0921—10TheoreticalStudyofNickelDopinginCopperClustersFENGCuiju，MIBinzhou(DepartmentofBasicCourses，NorthChinaInstituteofScienceandTechnology，Beifing101601，China)Abstract：Configu
2、rationsandelectronicpropertiesofCu一1NiandpureCu(n=3—14)clustersarecalculatedinthe~ameworkofall-electrondensity·functiontheory．ItdemonstratesthatstructureofCu(n=3—14)clustersdoesnotgrowinacompactpatternbuttendstoaplatelet—likeconfiguration．CuNi(n=2—13)clustersgrowinanicosahedralp
3、atternanddopingofoneNiatomincreasesstabilityofpureCuclusters．NiatomprefersmaximumnumbersofneighboringCuatomsandgraduallyfallsintointerioroftheCuframeworkasnumberofCuatomincreases．Itshowsthateven—atomclustershaverelativelyhigherstability．Especially，Cu3Ni，Cu7NiandCu9Niaremorestabl
4、e．InNi—dopedcopperclusters，impurityatomexhibitspositivechargeanddonateselectrontocopperatoms．ThepresenceofadopingatomlikeNiatomaffectschemicalactivityofcopperclustersincludingcorrosion—resistantproperties．Keywords：first-principlescalculations；copper—nickelclusters；lowest-energys
5、tructureCLCnumber：O641．0561Documentcode：A0IntroductionTransition—metalclusters，duetotheiruniquephysicalandchemicalproperties，haveattractedmuchattentioninscientificandtechnologicalfields．Thedetailedknowledgeofatomicstructureofclustersanddependenceofstructureonsizeisaninterestingi
6、ssue一．Extensivelystudieshaveshownthatbimetallicsystemspresentbetterphysicalandchemicalpropertiesthanpuremetals，suchasselectivity，structure，stability，electronicpropertyandactivity【一．Investigationofstructureandpropertiesofcopperclustersisattractivebecausecopperandsomecopperalloysa
7、rehighlyactiveinvariouscatalyticprocessesincludinghydrogenation，hydrationandselectivereductionofnitrogenoxides．Coppercanformasolidsolutionwithmanyelements，somostofcopperalloyishomogeneous．Alloyusuallyhasbetterpropertiesthanpurecopper．Itnotonlymaintainstheadvantagesofcopper，butal
8、soacquiresnewpropertiesfromotherelements．Bimeta
