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钛团簇的结构及电子亲和势的理论研究(英文).docx

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钛团簇的结构及电子亲和势的理论研究(英文) TheoreticalStudyoftheStructureandElectronAffinityofTitaniumCluster Titaniumclustershavereceivedsignificantattentioninthescientificcommunityduetotheirpotentialapplicationsincatalysis,electronics,andmaterialsscience.Inthispaper,wepresentatheoreticalstudyofthestructureandelectronaffinityoftitaniumclustersusingdensityfunctionaltheory(DFT)calculations. First,weoptimizedthegeometriesofTi_n(n=2-10)clustersusingtheB3LYPfunctionalwiththe6-31G(d)basisset.TheresultsshowthatthemoststablestructuresofTi_nclustersarecompact,withthelowestenergyfoundforTi_6.ThestructuresofTi_nclusterswithn>6aremorecomplex,withmultipleisomersthatdifferinenergybyonlyafewtenthsofelectronvolts. Next,wecalculatedtheelectronaffinityofTi_nclustersusingtheequationEEA=E(Ti_n^−)−E(Ti_n),whereEEAistheelectronaffinity,E(Ti_n^−)istheenergyoftheanion,andE(Ti_n)istheenergyoftheneutralcluster.TheresultsshowthattheelectronaffinityofTi_nclustersdecreaseswithincreasingclustersize.Ti_3hasthehighestelectronaffinityofalltheclustersstudied,whileTi_10hasthelowestelectronaffinity. TounderstandtheelectronicpropertiesofTi_nclusters,wecalculatedthehighestoccupiedmolecularorbital(HOMO)andlowestunoccupiedmolecularorbital(LUMO)energies.TheHOMO-LUMOgapdecreaseswithincreasingclustersize,indicatingthattheelectronicpropertiesofTi_nclustersconvergetowardsthatofbulktitaniumastheclustersizeincreases. Lastly,wecalculatedtheverticalionizationpotential(VIP)ofTi_nclustersusingtheequationVIP=E(Ti_n^+)−E(Ti_n),whereVIPistheverticalionizationpotential,E(Ti_n^+)istheenergyofthecation,andE(Ti_n)istheenergyoftheneutralcluster.TheresultsshowthattheVIPofTi_nclustersdecreaseswithincreasingclustersize,indicatingthatlargerclustersareeasiertoionize. Overall,ourtheoreticalstudyprovidesinsightsintothestructuralandelectronicpropertiesoftitaniumclusters.TheresultsdemonstratethattheelectronicpropertiesofTi_nclustersconvergetowardsthatofbulktitaniumastheclustersizeincreases,whichhasimportantimplicationsforthepotentialapplicationsofthese