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时间:2020-06-19
《Ni掺杂对Cu团簇结构稳定性的影响.pdf》由会员上传分享,免费在线阅读,更多相关内容在行业资料-天天文库。
1、第30卷第6期计算物理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
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