Dresden 2017 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 45: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - IV (joint session DS, HL, MA, MM, O, TT, organized by O)

TT 45.3: Talk

Wednesday, March 22, 2017, 11:15–11:30, GER 38

Conductance of aromatic and antiaromatic molecular circuits — Narendra P. Arasu and •Héctor Vázquez — Inst. of Physics, Academy of Sciences of the Czech Rep., CZ

Molecular structures with delocalized conjugated orbitals play an essential role in molecular transport due to their high conductance and small attenuation factors. While much work has been done on aromatic molecules, some studies have shown that conductance actually decreases with aromaticity [1].

In this talk I will discuss the effect of (anti)aromaticity on conductance. I will show results of first-principles transport calculations for an aromatic-antiaromatic pair of molecules and compare with experiment. Conductance is calculated using DFT and NEGF including corrections to the DFT level positions. The corrected conductance values are in very good agreement with experiment. We find that the conductance of the antiaromatic molecule is much higher than that of its aromatic counterpart. Calculations show this to be a consequence of the smaller HOMO-LUMO gap of the antiaromatic complex as well as on the molecular level alignment at the junction [2].

[1] W. Chen, H. Li, J.R. Widawsky, C. Appayee, L. Venkataraman, and R. Breslow, J. Am. Chem. Soc. 136 918 (2014).

[2] S. Marqués-González, S. Fujii, J.-Y. Shin, H. Shinokubo, N.P. Arasu, H. Vázquez and M. Kiguchi, (to be submitted).