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- W2028045354 abstract "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 set of $C_{rm 6}^{}$ interaction parameters for Ag and Ir atoms. To this end a QM:QM scheme is employed using the PBE functional and RPA as well as MP2 calculation as a reference. The obtained $C_{rm 6}^{}$ coefficients were applied to calculate dissociation curves of selected IrPS-Ag$_n$ complexes and binding energies of derivatives containing oxygen and sulphur as heteroatoms in the ligands. Comparing different $C_{rm 6}^{}$ parameters it is concluded that RPA-based dispersion correction produces binding energies close to standard D2 and D3 models, whereas MP2-derived parameters overestimate these energies." @default.
- W2028045354 created "2016-06-24" @default.
- W2028045354 creator A5025899821 @default.
- W2028045354 creator A5051766311 @default.
- W2028045354 date "2014-05-01" @default.
- W2028045354 modified "2023-10-16" @default.
- W2028045354 title "DFT-D investigation of the interaction between Ir (III) based photosensitizers and small silver clusters Agn (n=2–20,92)" @default.
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- W2028045354 doi "https://doi.org/10.1016/j.chemphys.2014.03.002" @default.
- W2028045354 hasPublicationYear "2014" @default.
- W2028045354 type Work @default.