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

0505011 - FZÚ 2020 RIV GB eng J - Journal Article
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
R&D Projects: GA ČR GA15-19672S
EU Projects: European Commission(XE) 709114 - HEATEXMOL
Institutional support: RVO:68378271
Keywords : junctions | | single-molecule junctions * transport * molecular electronics * single-molecule junctions
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.430, year: 2019
Method of publishing: 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.
Permanent Link: http://hdl.handle.net/11104/0296538