CunAl(n=1-7)及XnAlm(m+n=5,m≠0,X=Au,Ag,Cu)小團(tuán)簇的結(jié)構(gòu)和穩(wěn)定性.pdf

1、分類號(hào)UDC密級(jí)公開|哦；|產(chǎn)篝。碩士研究生學(xué)位論文CunAI(n=17)及XnAIm(mn：5，m≠0，X=Au，Ag，Cu)小團(tuán)簇的結(jié)構(gòu)和穩(wěn)定性申請(qǐng)人：學(xué)號(hào)：培養(yǎng)單位：學(xué)科專業(yè)：研究方向：指導(dǎo)教師：完成日期：張鐵影2100586物理科學(xué)與技術(shù)學(xué)院光學(xué)先進(jìn)功能材料的制備及光學(xué)特性的研究’劉風(fēng)麗教授2013年5月10日AbstractComagemetalalloyclustershaveattractedtheattentionofc

2、hemistsandphysicistsoverthelasttWodecadesThisisbecauseoftheirspecialchemicalandphysicalpropemjTheyate晰delyusedincatalysis，superficies，technicandspecialfunctionalmaterialsRecentlyafewexperimentalstudiesofcoinagemetalsclus

3、ters即ithaluminumandthalliumhavebeenreportedToOlgknowledge，fewtheoreticalworksforthemhavebeenfoundThis蛐msearchedthestructureandstabilityofclustersintheoryInthispaper，alltheoreticalcomputationsareperformedusingtheGaussian0

4、3WprogrampackageThestablestructuresof齜(X=AuAg，Cumn=5m≠0)andCu捌(n=1—7)袱北optimizedbyusingdensityfunctionaltheory(B3LYP)Wehavegotthegeometricalparameters，frequencies，bindingenergies，energygap，dissociationenergyanddensityofs

5、tateofXn舢m(jAu，A島Cu，m刀l_5，1n≠o)andCthAl(n=l一7)clustersTheresearchresultsindicatethatthegroundstateof)【I—Um(X=AuAg，Cll，日1n25，m≠o)dustershave％，c3v，C4vsymmetryThebindingenergyofcontaining90ldclusterisbigger，whichmeaTI$thati

6、tismorestable，whilethebindingenergyofcontainingsilverclusterissmaller，whichmeansthatitismoreunstableThebindingenergiesisevaluatedwhichindicatedthatdopingclustersXnAlm(X=AuAgCumn=5，ln≠O)alemolestablethanthepureclustersXs(

7、X=AuAgCu)TheenergygapofXf斛mⅨAuAg，Cumn=5’m≠O)clustersbecomessmallerthanthepureclustersX5Ⅸ=Au，Ag，Cu)，whichmeansthatthechemicalactivationofclustersXAIm(X2螄g，Cumn25’m≠0)arestrongerThegroundslatesofCul尚(Dil—7)clustersandthebi

8、ndingenergiesisevaluated，whichindicatedthatdopingclustersCu棚釁1—7)aTemorestablethanthepureclustersCuI什Kn=l一7)TheenergygapofclustersCuAI，CushlandCuTAlbecomessmallerwhichmeansthatthechemicalactivationofclustersCu枷(n]一7)ares