Unraveling the Interplay between Quantum Transport and Geometrical Conformations in Monocyclic Hydrocarbons’ Molecular Junctions

• DOI: 10.1021/acs.jpcc.3c05393
• Publication Date: 2023-11-27T11:15:51Z
• Authors: A. Martinez-Garcia; T. de Ara; L. Pastor-Amat; C. Untiedt; E. B. Lombardi; W. Dednam; C. Sabater
• Keywords: Molecular Electronics; Break junction; Organic Electronics

In the field of molecular electronics, especially in quantum transport experiments, determining geometrical configurations a single molecule trapped between two electrodes can be challenging. To address this challenge, we employed combination dynamics (MD) simulations and electronic calculations based on density functional theory to determine orientation our break-junction experiments under ambient conditions. The molecules used study are common solvents such as benzene, toluene (aromatic), cyclohexane (aliphatic). Furthermore, introduced novel criterion normal vector surface formed by cavity these ring-shaped monocyclic hydrocarbon clearly define with respect electrodes. By comparing results obtained through MD experimental data, observed that both good agreement. This agreement helps us uncover different adopt experiments. approach significantly improve understanding when using more complex cyclic hydrocarbons.