Electron Transfer at Molecule-Metal Interfaces under Floquet Engineering: Rate Constant and Floquet Marcus Theory.

ABSTRACT: Electron transfer (ET) at molecule-metal or molecule-semiconductor interfaces is a fundamental reaction that underlies all electrochemical processes and substrate-mediated surface photochemistry. In this study, we show that ET rates near a metal surface can be significantly manipulated by periodic driving (e.g., Floquet engineering). We employ the Floquet surface hopping and Floquet electronic friction algorithms developed previously to calculate the ET rates near the metal surface as a function of driving amplitudes and driving frequencies. We find that ET rates have a turnover effect when the driving frequencies increase. A Floquet Marcus theory is further formulated to analyze such a turnover effect. We then benchmark the Floquet Marcus theory against Floquet surface hopping and Floquet

SUBMITTER: Wang Y 

PROVIDER: S-EPMC10979498 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature