Heterometal-Controlled Electron-Vibration Coupling and Carrier Relaxation Dynamics in Au3M2 (M = Cu, Ag) Nanoclusters.
Understanding how heterometal substitution regulates excited-state dynamics is essential for designing atomically precise nanoclusters. Here, we combine time-dependent density functional theory and nonadiabatic molecular dynamics to investigate Au3M2 (M = Cu, Ag) nanoclusters. Despite nearly identical geometries, Ag-to...