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A dispersion-corrected density functional theory study of the photosensitizer[Ir(ppy)$_2$(bpy)]$^+$ and its derivatives bound to silver clusters Ag$_n$($n$=2-20, 92) is performed. The goal is to provide a new system-specific setof $C_{\rm 6}^{}$ interaction parameters for Ag and Ir atoms. To this end aQM:QM scheme is employed using the PBE functional and RPA as well as MP2calculation as a reference. The obtained $C_{\rm 6}^{}$ coefficients wereapplied to calculate dissociation curves of selected IrPS-Ag$_n$ complexes andbinding energies of derivatives containing oxygen and sulphur as heteroatoms inthe ligands. Comparing different $C_{\rm 6}^{}$ parameters it is concluded thatRPA-based dispersion correction produces binding energies close to standard D2and D3 models, whereas MP2-derived parameters overestimate these energies.

DFT-D Investigation of the Interaction Between Ir(III) Based Photosensitizers and Small Silver Clusters Ag$_n$ ($n$=2-20, 92)