资源描述：
《structural stabilities and electronic structures of ga atomic chains》由会员上传分享，免费在线阅读，更多相关内容在教育资源-天天文库。
1、StructuralStabilitiesandElectronicStructuresofGaAtomicChainsCHINESEJOURNALOFCHEMICALPHYSICSVOLUME19.NUMBER3JUNE27.2006ARTICLEStructuraIStabilitiesandElectronicStructuresofGaAtomicChainsShun—qingWu.Guo—zhenChen,Zi—zhongZhuDepartmentofPhysics,XiamenUniversity,Xiamen361005,China(Dated:ReceivedonMa
2、rch27,2005;AcceptedonSeptember8,2005)Thestructura1stabilitiesandelectronicstructuresofGaatomicchainsarestudiedbythefirst—principlesplanewavepseudopotentialmethodbasedonthedensityfunctiona1theory.Thepresentcalculationsshowthatgalliumcanformplanarchainsin1inear-.zigzag—and1adder.formone—dimension
3、a1structures.Themoststableoneamongthestudiedstructuresisthezigzagchainwithaunitcellratherclosetoequilateraltriangleswithfournearestneighborsandal1theotherstructuresaremetastable.Therelativestructura1stability,theenergybandsandthechargedensitiesarediscussedbasedontheabinitiocalculationsandtheJah
4、n—TellerefI.ect.Keywords:Gaatomicchains,Structuralstability,Electronicstructures,06initioI.INTR0DUCT10NTheone-dimensionalatomicchainsarethetest—inggroundforwel1..establishedtheoriesofthree..dimensionalsystems,andalsooffundamentalimpor-tanceforunderstandingtheatomicstructures,mechan-icalandelect
5、ronicpropertiesofnanowires.Thestudyofatomicchainscanalsocontributetotheapprehendingoftheprocessofnanowiresstretchedtoatomicchains.Recently.therehavebeentremendouslnterestslnlow—dimensionalnanoscalesystemsfromboththefunda-mentalphysicsandtechnologicalapplications.Thisisduetothegreatachievementof
6、thefabricationofsta-blegoldmonatomicchainssuspendedbetweentwogoldelectrodesbytworesearchgroups『1,21,whichareob—servedasachainwithalengthoffourormoreatoms.Thishasbeenconsideredasoneofthemilestonesinthelow-dimensionalphysicsandnanosceince,andhasstimulatedexperimentalandtheoreticalstudiesontheprop
7、ertiesofvariousatomicchainsI3—11I.Thefirst—principlescalculationsforAubyPortaleta1.showedthatfinite,aswellasinfinite,goldatomicwiresfavortheplanarzigzaggeometrywithawidebondanglea=131.l31.0ntheotherhand,thefirst—principlescalculat
