%0 Journal Article
%T 用第一原理理解与预测巯基金纳米簇
%A 江德恩
%J 物理化学学报
%D 2010
%X thisisanexcitingtimeforstudyingthiolatedgoldnanoclusters.singlecrystalstructuresofau102(sr)44andau25(sr)18-(—srbeinganorganothiolategroup)bringbothsurprisesandexcitementinthisfield.firstprinciplesdensityfunctionaltheory(dft)simulationsturnouttobeanimportanttooltounderstandandpredictthiolatedgoldnanoclusters.inthisreview,isummarizetheprogressesmadebyusandothersinapplyingfirstprinciplesdfttothiolatedgoldnanoclusters,asinspiredbytherecentexperiments.first,iwillgivesomeexperimentalbackgroundonsynthesisofthiolatedgoldnanoclusters,followedbyadescriptionoftherecentexperimentalbreakthroughs.theniwillintroducethesuperatomcomplexconceptasawaytounderstandtheelectronicstructureofthiolatedgoldnanoclustersorsmallernanoparticles.next,iwilldescribeindetailhowfirstprinciplesdftisusedtounderstandtheau-thiolateinterface,predictstructuresforau38(sr)24,screengooddopantsfortheau25(sr)18-cluster,designthesmallestmagicthiolatedgoldcluster,anddemonstratetheneedforthetrimerprotectingmotif.iwillconcludewithagrandchallenge:therealtimemonitoringofnucleationofthiolatedgoldnanoclusters.
%K thiolate
%K gold
%K nanoclusters
%K densityfunctionalcalculation
%K electronicstructure
%K superatomcomplex
%U http://www.whxb.pku.edu.cn/CN/abstract/abstract26971.shtml