Energy, Work, Entropy, and Heat Balance in Marcus Molecular Junctions,The Journal of Physical Chemistry B

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Energy, Work, Entropy, and Heat Balance in Marcus Molecular Junctions
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-03-24 , DOI: 10.1021/acs.jpcb.0c00059
Natalya A. Zimbovskaya ₁ , Abraham Nitzan _{2,

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Affiliation

We present a consistent theory of energy balance and conversion in a single-molecule junction with strong interactions between electrons on the molecular linker (dot) and phonons in the nuclear environment where the Marcus-type electron hopping processes predominate in the electron transport. It is shown that the environmental reorganization and relaxation that accompany electron hopping energy exchange between the electrodes and the nuclear (molecular and solvent) environment may bring a moderate local cooling of the latter in biased systems. The effect of a periodically driven dot level on the heat transport and power generated in the system is analyzed, and energy conservation is demonstrated both within and beyond the quasistatic regime. Finally, a simple model of atomic scale engine based on a Marcus single-molecule junction with a driven electron level is suggested and discussed.

中文翻译：

马库斯分子结中的能量，功，熵和热平衡

我们提出了一个一致的能量平衡和转换的理论，即在单分子连接中，分子连接子（点）上的电子与声子在核环境中的相互作用很强，其中马库斯型电子跳跃过程在电子传输中占主导地位。结果表明，伴随电极与核（分子和溶剂）环境之间电子跳跃能量交换的环境重组和弛豫可能会在偏置系统中为后者带来适度的局部冷却。分析了周期性驱动的点水平对系统中传热和功率产生的影响，并在准静态范围内和超出准静态范围内均展示了节能效果。最后，

更新日期：2020-03-26

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