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

摘要

A novel bisphosphine ligated Ag60 nanocluster,[{Cl@Ag12}@Ag4s(dppm)12],has been discovered 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}@Ag4s(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 findings,but the low value of the HOMO-LUMO gap does not support superatom stability.