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- W4383710080 abstract "Current-induced bond rupture is a fundamental process in nanoelectronic architectures, such as molecular junctions, and scanning tunneling microscopy measurements of molecules at surfaces. The understanding of the underlying mechanisms is important for the design of molecular junctions that are stable at higher bias voltages and is a prerequisite for further developments in the field of current-induced chemistry. In this work, we analyze the mechanisms of current-induced bond rupture employing a recently developed method, which combines the hierarchical equations of motion approach in twin space with the matrix product state formalism and allows accurate, fully quantum mechanical simulations of the complex bond rupture dynamics. Extending previous work [Ke et al. J. Chem. Phys. 154, 234702 (2021)], we consider specifically the effect of multiple electronic states and multiple vibrational modes. The results obtained for a series of models of increasing complexity show the importance of vibronic coupling between different electronic states of the charged molecule, which can enhance the dissociation rate at low bias voltages profoundly." @default.
- W4383710080 created "2023-07-11" @default.
- W4383710080 creator A5009168627 @default.
- W4383710080 creator A5011859072 @default.
- W4383710080 creator A5036015171 @default.
- W4383710080 creator A5041665905 @default.
- W4383710080 creator A5048432843 @default.
- W4383710080 date "2023-07-10" @default.
- W4383710080 modified "2023-10-17" @default.
- W4383710080 title "Current-induced bond rupture in single-molecule junctions: Effects of multiple electronic states and vibrational modes" @default.
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- W4383710080 doi "https://doi.org/10.1063/5.0155290" @default.