基于密度泛函的auln团簇结构预测及亲金作用研究

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1、AbstractAbstractClustershavebeenstudiedextensivelybecauseoftheiruniquephysicalandchemicalproperties．AuisanelementinIB，itselectronicconfigurationis5∥06s1，andligand-protectedgoldnanoparticles(Au州LH)alsohaveattractedconsiderableinterestbecauseoftheirpromisingappl

2、icationsinnanocatalysis，medicineandopticaldevices．Alongwithmoreandmoreapplicationofthecomputertechnology，therapiddevelopmentofcomputationalmethodsofquantumchemistryalsohavedevelopedquickly．Thesemethodsareusedtoexplainandpredicttheproblemsofquantumchemistry．Den

3、sityfunctionaltheoryhasbecomeoneofthewidelyusedcomputationalmethodsintheoreticalchemistry．Inthispaper，thesizeevolutionandligandeffectsof(AuL)一clusterswith”=l一13，L=C1，SH，SCH3，PH2，andP(CH3)2，areinvestigatedusingamethodthatcombinedthegeneticalgorithmwithdensityfu

4、nctionaltheory．WeseektoinvestigatetheeffectsofC-AuAuanglesforAuAuaurophilicityof(AuCN)2dimers．Themainstudiesareasfollows：1．Sizeevolutionandligandeffectsonthestructuresandstabilityof(AuL)矗(L=CI，SH，SCH3，PH2，P(CI'13)2，n=1-13)clustersThesynthesisandcharacterizatio

5、nofligandprotectedgoldnanoclusters(AumL)haveattractedgreatinterests．AfterthecrystalizationsofAUl02(SR)“andAu25(SR)18。clusters，thesynthesesandtheoreticalpredictionsofAumLHclustershavebeengreatlyaccelerated．Todate，therearefewsystematicstudiesonthesizeevolutionan

6、dligandeffectsofAu-Lbinarysystems．Here，takingstoichiometric(AuL)H∽=l一13)systemasatestcase，wetheoreticallyinvestigatedtheligandeffects(L=CI，SH，SCH3，PH2，P(CH3)2)onthestructuresandsizeevolution．Themethodofgeneticalgorithmcombinedwithdensityfunctionaltheoryisusedt

7、operformextensiveglobalsearchofthepotentialenergysurfacetolocatetheglobalminima(CM)andlow-lyingisomers．Foreachligand，thestructuralfeaturesareroughlysimilarto(AuSR)H，thatis，theGMschangefromsingleringtocatenanestructures．Besides，anewfoldingway(ring-at-ring)isrev

8、ealedintheGMsat玎=12-13．TheGMstructuresareverysimilarⅢ万方数据基于密度泛函的(AuLh团簇结构预测及亲金作用研究forL=SHandSCH3andforL=PH2andP(CH3)2，indicatingthattheRgroupsCanbedirectlyreplacedbyHincalculations