Plasmon induced hot carrier distribution in Ag$_{20}$-CO composite

Chemphyschem. 2024 Jan 7:e202300602. doi: 10.1002/cphc.202300602. Online ahead of print.ABSTRACTThe interaction between plasmons and the molecules leads to the transfer of plasmon-induced hot carriers, presenting innovative opportunities for controlling chemical reactions on sub-femtosecond timescales. Through real-time time-dependent density functional theory simulations, we have investigated the enhancement of the electric field due to plasmon excitation and the subsequent generation and transfer of plasmon-induced hot carriers in a linear atomic chain of Ag$_{20}$ and an Ag$_{20}$-CO composite system. By applying a Gaussian laser pulse tuned to align with the plasmon frequency, we observe a plasmon-induced transfer of hot electrons from the occupied states of Ag to the unoccupied molecular orbitals of CO. Remarkably, there is a pronounced accumulation of hot electrons and hot holes on the C and O atoms. This phenomenon arises from the electron migration from the inter-nuclear regions of the $\mathrm{C}-\mathrm{O}$ bond towards the individual C and O atoms. The insights garnered from our study hold the potential to drive advancements in the development of more efficient systems for catalytic processes empowered by plasmonic interactions.PMID:38185742 | DOI:10.1002/cphc.202300602

Source: Chemphyschem - January 7, 2024 Category: Chemistry Authors: Junais Mokkath Source Type: research