Time Evolution of Plasmonic Features in Pentagonal Ag Clusters

In the present work, we apply recently developed real-time descriptors to study the time evolution of plasmonic features of pentagonal Ag clusters. The method is based on the propagation of the time-dependent Schrödinger equation within a singly excited TDDFT ansatz. We use transition contribution maps (TCMs) and induced density to characterize the optical longitudinal and transverse response of such clusters, when interacting with pulses resonant with the low-energy (around 2–3 eV, A (Formula presented.)) size-dependent or the high-energy (around 4 eV, E (Formula presented.)) size-independent peak. TCMs plots on the analyzed clusters, Ag (Formula presented.) and Ag (Formula presented.) show off-diagonal peaks consistent with a plasmonic response when a longitudinal pulse resonant at A (Formula presented.) frequency is applied, and dominant diagonal spots, typical of a molecular transition, when a transverse E (Formula presented.) pulse is employed. Induced densities confirm this behavior, with a dipole-like charge distribution in the first case. The optical features show a time delay with respect to the evolution of the external pulse, consistent with those found in the literature for real-time TDDFT calculations on metal clusters.