Current-induced bond rupture in single-molecule junctions: Effects of multiple electronic states and vibrational modes
arXiv:2304.09467 · doi:10.1063/5.0155290
Abstract
Current-induced bond rupture is a fundamental process in nanoelectronic architectures such as molecular junctions and in 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 analyse 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 [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.
References in corpus (32)
- The density-matrix renormalization group in the age of matrix product states
- Matrix Product Density Operators: Simulation of finite-T and dissipative systems
- Unifying time evolution and optimization with matrix product states
- Time-evolution methods for matrix-product states
- Classical simulation of quantum many-body systems with a tree tensor network
- Perspective: Numerically "exact" approach to open quantum dynamics: The hierarchical equations of motion (HEOM)
- Exact dynamics of dissipative electronic systems and quantum transport: Hierarchical equations of motion approach
- Advances and challenges in single-molecule electron transport
- Finite Temperature Density Matrix Renormalization using an enlarged Hilbert space
- Post-Matrix Product State Methods: To tangent space and beyond
- Time Dependent Variational Principle with Ancillary Krylov Subspace
- Resonant electron heating and molecular phonon cooling in single C junctions
- Hierarchical Quantum Master Equation Approach to Electronic-Vibrational Coupling in Nonequilibrium Transport through Nanosystems
- Taming Quantum Noise for Efficient Low Temperature Simulations of Open Quantum Systems
- Selectivity in single-molecule reactions by tip-induced redox chemistry
- Universal Prony fitting decomposition for optimized hierarchical quantum master equations
- Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems: Reservoir formulation and application to vibrational instabilities
- Hierarchical equations of motion approach to hybrid fermionic and bosonic environments: Matrix product state formulation in twin space
- Current-induced bond rupture in single-molecule junctions
- Out-of-equilibrium catalysis of chemical reactions by electronic tunnel currents
- Efficient low temperature simulations for fermionic reservoirs with the hierarchical equations of motion method: Application to the Anderson impurity model
- Hierarchical quantum master equation approach to current fluctuations in nonequilibrium charge transport through nanosystems
- Hierarchical quantum master equation approach to vibronic reaction dynamics at metal surfaces
- Nonequilibrium open quantum systems with multiple bosonic and fermionic environments: A hierarchical equations of motion approach
- Current-induced atomic motion, structural instabilities, and negative temperatures on molecule-electrode interfaces in electronic junctions
- Stochastic Adaptive Single-Site Time-Dependent Variational Principle
- Current-induced dissociation in molecular junctions beyond the paradigm of vibrational heating: The role of anti-bonding electronic states
- Unraveling current-induced dissociation mechanisms in single-molecule junctions
- Nonequilibrium reaction rate theory: Formulation and implementation within the hierarchical equations of motion approach
- First-passage time theory of activated rate chemical processes in electronic molecular junctions
- Current-induced forces in nanosystems: A hierarchical equations of motion approach
- Selective Bond-Breaking in Formic Acid by Dissociative Electron Attachment