Heteroatom substitution of gold nanoclusters permits exact tuning of their physicochemical properties at single-atom degree, which has significance affect on the functions associated to excited states together with photovoltaic, photocatalysis and photo-luminescence. To this finish, understanding the impact of metallic change on the buildings, digital properties and photoexcited dynamic habits of nanoclusters is crucial. Combining density useful principle with time-domain nonadiabatic molecular dynamics simulation, herein we explored the impact of metallic alternative on digital and vibrational properties in addition to excited-state dynamics of ligand-protected MAu24(SR)18 (M = Pd, Pt, Cd, and Hg) nanoclusters. At atomistic degree, we elucidate scorching provider rest and recombination dynamic habits with varied doping atoms. Such distinct excited-state habits of MAu24(SR)18 nanoclusters is attributed to totally different power gaps and electron–phonon coupling between the donor and acceptor power ranges, owing to the perturbation of nanocluster by single overseas atom. The particular phonon modes concerned in excited-state dynamics have been recognized, that are related to the MAu12 core and ligand rings. This time-dependent excited-state dynamic research fills the hole between construction/composition and excited-state dynamic habits of MAu24(SR)18 nanoclusters, which might stimulate the exploration of their functions involving photoenergy storage and conversion.
