Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 250, Issue 11, Pages 2468-2480Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201350212
Keywords
density functional theory; electron-vibration interaction; molecular electronics; quantum transport
Categories
Funding
- DFG [1243, SPP 1243, SFB 767]
- Japan Society for Promotion of Science (JSPS) [P12501]
- JSPS KAK-ENHI [24.02501]
- Academy of Finland
- Baden-Wurttemberg Stiftung within the Research Network of Excellence
- Initial Training Network NanoCTM [FP7-PEOPLE-ITN-2008-234970]
- DFG Center for Functional Nanostructures [C3.6]
- Carl Zeiss foundation
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In this paper, we present a novel semi-analytical approach to calculate first-order electron-vibration (EV) coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative of the Kohn-Sham operator with respect to nuclear displacements with coupled-perturbed Kohn-Sham theory to determine the derivative of the electronic density matrix. This allows us to efficiently compute accurate EV coupling constants.We apply our approach to describe inelastic electron tunneling (IET) spectra of metallic and molecular junctions. A gold junction bridged by an atomic chain is used to validate the developed method, reproducing established experimental and theoretical results. For octanedithiol and octanediamine single-molecule junctions, we discuss the influence of the anchoring group and mechanical stretching on the IET spectra.
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