Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au-C links

0505011 - FZÚ 2020 RIV GB eng J - Článek v odborném periodiku
Montes Muñoz, Enrique - Foti, Giuseppe - Vázquez, Héctor
Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au-C links.
Physical Chemistry Chemical Physics. Roč. 21, č. 3 (2019), s. 1564-1571. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR GA15-19672S
GRANT EU: European Commission(XE) 709114 - HEATEXMOL
Institucionální podpora: RVO:68378271
Klíčová slova: junctions | | single-molecule junctions * transport * molecular electronics * single-molecule junctions
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 3.430, rok: 2019
Způsob publikování: Open access

We use inelastic electron tunneling spectroscopy (IETS) first-principles simulations to identify and characterize the different vibrational modes of single conjugated molecules bonded to Au metal electrodes. The molecules are polyphenyls (with 1 to 4 benzene units) bonded to Au via highly conducting direct Au–C bonds. The short molecule shows near resonant elastic transmission, with a crossover to tunneling for the longer backbones. The calculated inelastic spectra exhibit dips in the IETS signal of the short molecule and peaks for the longer molecules. We characterize the symmetry of vibrational modes and scattering states and discuss the changes with increasing length, where the inelastic signal of different modes can be amplified,quenched or present a crossover as more benzene units are added to the molecular backbone.
Trvalý link: http://hdl.handle.net/11104/0296538