Mapping the intramolecular contributions to the inelastic electron tunneling signal of a molecular junction

0463095 - FZÚ 2017 RIV US eng J - Journal Article
Foti, Giuseppe - Vázquez, Héctor
Mapping the intramolecular contributions to the inelastic electron tunneling signal of a molecular junction.
Physical Review. B. Roč. 94, č. 4 (2016), 1-10, č. článku 045418. ISSN 1098-0121
R&D Projects: GA ČR GA15-19672S
Institutional support: RVO:68378271
Keywords : single molecule transport * inelastic tunneling electron spectroscopy * DFT-NEGF * inelastic selection rules
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.736, year: 2014

We present a quantitative analysis of the intramolecular origin of the inelastic electron tunneling signal of a molecular junction. We use density-functional theory to study a representative conjugated molecule with a low degree of symmetry and calculate, for all modes, the different contributions that give rise to the vibrational spectrum. These local contributions involve products of scattering states with electron-phonon matrix elements and thus encode information on both the vibrational modes and the electronic structure. We separate these intra- and interatomic terms and draw a pattern of addition or cancellation of these partial contributions throughout the inelastic spectrum. This allows for a quantitative relation between the degree of symmetry of each vibrational mode, its inelastic signal, and the locality of selection rules.
Permanent Link: http://hdl.handle.net/11104/0262377