The electron nuclear correlations in photoexcited systems should be treated with nonadiabatic dynamics as they cannot be treated with Born-Oppenheimer molecular dynamics. In the present study, the electronic and nuclear dynamics of neutral and nonplasmonic nanoclusters Au18(SH)14 and Au25(SH)18-1 [NH4 +] are studied to understand the electronic excited states and decay to lower energy states using molecular dynamics with nonadiabatic couplings. A combination of time-dependent Kohn-Sham (TDKS) and linear response time-dependent density functional theory (LR-TDDFT) is used to examine the thiolate-protected nanoparticles while the fewest switches surface hopping (FSSH) scheme is used to demonstrate the nonadiabatic effects .

Electron and nuclear dynamics of thiolated protected gold nanoclusters (Au18SH14 , Au25SH18-1 ): A theoretical investigation

251st National Meeting (2016)

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