用第一原理理解与预测巯基金纳米簇

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.