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ID:28833739
大小:10.07 MB
页数:56页
时间:2018-12-14
《基于密度泛函的auln团簇结构预测及亲金作用研究》由会员上传分享,免费在线阅读,更多相关内容在学术论文-天天文库。
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
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