Structure of the Ligated Ag60 Nanoparticle [{Cl@Ag12}@Ag48（dppm）12]（where dppm=bis（diphenylphosphino）methane）  

Ag60纳米颗粒[{Cl@Ag12}@Ag48（dppm）12]的结构（其中dppm=双（二苯基膦基）甲烷）（英文）

作　　者：Athanasios Zavras Antonija Mravak Margarita Buzancic Jonathan M.White Vlasta Bonacic-Koutecky Richard A.J.O’Hair Athanasios Zavras;Antonija Mravak;Margarita Buzancic;Jonathan M.White;Vlasta Bonacic-Koutecky;Richard A.J.O’Hair(澳大利亚墨尔本大学,墨尔本3010;克罗地亚斯普利特大学,斯普利特21000;德国柏林洪堡大学化学系,柏林12489)

机构地区：[1]School of Chemistry and Bio21 Molecular Science and Biotechnology Institute, University of Mel- bourne, 30 Flemington Rd, Parkville, Victoria 3010, Australia [2]Center of Excellence for Science and Technology-Integration of Mediterranean Region (STIM) at Interdisciplinary Center for Advanced Sciences and Technology (ICAST), University of Split, Poljicka cesta 35, Split 21000, Croatia [3]Chemistry Department, Humboldt University of Berlin, Brook-Taylor-Strasse 2, Berlin 12489, Germany

出　　处：《Chinese Journal of Chemical Physics》2019年第2期182-186,I0002,共6页化学物理学报（英文）

基　　金：funding from the Australian Research Council (No.DP150101388 and No.DP180101187);partially supported by the project STIM-REI, Contract Number: KK.01.1.1.01.0003;funded by the European Union through the European Regional Development Fund–the Operational Programme Competitiveness and Cohesion 2014-2020 (KK.01.1.1.01)

摘　　要：A novel bisphosphine ligated Ag60 nanocluster,[{Cl@Ag12}@Ag48(dppm)12], has been dis-covered and characterized by X-ray crystallography. It consists of a central chloride located inside an icosahedral silver core layer, which is further encased by a second shell of 48 silver atoms/ions, which are capped with 12 bis(diphenylphosphino)methane (dppm) ligands. Due to lack of sufficient material the cluster could not be further characterized by other methods. DFT calculations were carried out on the cation [{Cl@Ag12}@Ag48(dppm)12]+ to determine if it corresponds to a superatom with a core count of n=58. The DFT optimized structure is in agreement with X-ray ndings, but the low value of the HOMO-LUMO gap does not support superatom stability.

关 键 词：NANOPARTICLE DFT calculations X-ray crystallography 

分 类 号：TB383.1[一般工业技术—材料科学与工程] O614.122[理学—无机化学]