Journal article
Structure of the ligated Ag60 nanoparticle [{Cl@Ag12}@Ag48(dppm)12] (where dppm=bis(diphenylphosphino)methane)
A Zavras, A Mravak, M Buzančić, JM White, V Bonačić-Koutecký, RAJ O'Hair
Chinese Journal of Chemical Physics | CHINESE PHYSICAL SOC | Published : 2019
Abstract
A novel bisphosphine ligated Ag60 nanocluster, [{Cl@Ag12}@Ag48(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}@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 findings, but the low value of the HOMO..
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Grants
Awarded by European Commission
Funding Acknowledgements
R. A. J. O'Hair acknowledges funding from the Australian Research Council (No.DP150101388 and No.DP180101187). This research was 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). Vlasta Bonacic-Koutecky, Margarita Buzancic, and Antonija Mravak acknowledge computational facilities of the supercomputer "Bura" at the University of Rijeka and SRCE at University of Zagreb as well as Prof. Miroslav Radman at MedILS and Split-Dalmatia County for support.