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arXiv · 2306.10219

Electron transfer at molecule-metal interfaces under Floquet engineering: Rate constant and Floquet Marcus theory

Yu Wang·Wenjie Dou
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Abstract

Electron transfer (ET) at molecule-metal or molecule-semiconductor interfaces is a fundamental reaction that underlies all electro-chemical and molecular electronic processes as well as substrate-mediated surface photochemistry. In this study, we show that ET rates near a metal surface can be significantly manipulated by periodic modulations of an impurity level of the molecule near a metal surface. We employ the analytical Marcus theory and two numerical Floquet surface hopping algorithms that are developed previously, to calculate the ET rates near metal surface as a function of driving amplitudes and driving frequencies. We find that ET rates become faster with increasing the driving amplitude but no turnover effect, while have a turnover effect with increasing driving frequencies.

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Yu Wang, Wenjie Dou. 2023-06-17. Electron transfer at molecule-metal interfaces under Floquet engineering: Rate constant and Floquet Marcus theory. https://arxiv.org/abs/2306.10219

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