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