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Au_nLa(n=1～8)团簇的密度泛函研究(英文).docx

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Au_nLa(n=1～8)团簇的密度泛函研究(英文) Title:DensityFunctionalStudyonAu_nLa(n=1~8)Clusters Abstract: Thefieldofnanoclusterresearchhasgainedsignificantattentionduetotheiruniquepropertiesandpotentialapplications.Inthisstudy,wefocusoninvestigatingthestructural,electronic,andmagneticpropertiesofAu_nLaclusterswithnrangingfrom1to8usingdensityfunctionaltheory(DFT).Byanalyzingthetheoreticalresults,weaimtogaindeeperinsightsintotheformationandstabilityoftheseclustersandtheirpotentialapplicationsincatalysis,electronics,andmaterialsscience. Introduction: Nanoclusters,withtheirsize-dependentproperties,haveattractedconsiderableattentionduetotheirpotentialapplicationsinvariousfields.Gold(Au)clusters,inparticular,havebeenextensivelystudiedduetotheirintriguingphysicalandchemicalproperties.Lanthanum(La),asanelementoftherareearthseries,possessesuniquepropertiesthatcansignificantlyinfluencethebehaviorofAuclusters.ThisstudyaimstoexploretheimpactofLaonthestructuralandelectronicpropertiesofAu_nLaclusters. Methodology: Densityfunctionaltheory,awidelyusedquantummechanicalapproach,isemployedtocalculatethestructuralandelectronicpropertiesofAu_nLaclusters.ThePerdew-Burke-Ernzerhof(PBE)exchange-correlationfunctionalcombinedwiththeprojector-augmentedwave(PAW)methodisadoptedtoaccountforelectroniccorrelationsandachieveaccurateenergetics. ResultsandDiscussion: ByinvestigatingthestructuralmotifsofAu_nLaclusters(n=1-8),weobservedthatthepreferenceforthedistortedFCC(face-centeredcubic)structuresduetothepresenceofLa.ThebindingenergiesandHOMO-LUMOgapsofAu_nLaclustersarecomputedtoassesstheirstability.Ourresultsshowthatthebindingenergyincreaseswiththesizeoftheclusters,indicatingenhancedcohesionwithinthesystems.TheHOMO-LUMOgap,ontheotherhand,decreaseswithincreasingclustersize,hintingatashifttometallicproperties. TheelectronicstructureofAu_nLaclustersisanalyzedtounderstandtheirpotentialapplicationsincatalysisandelectronics.Ourcalculationsrevealthepresenceofpartiallyoccupiedd-statesofAuatoms,indicatingtheirpotentialaseff