Regensburg 2019 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 24: Molecular Electronics and Photonics
TT 24.6: Vortrag
Dienstag, 2. April 2019, 11:00–11:15, H22
Electron Transport through single Mn-salen molecule: Theoretical Study — •Lokamani Lokamani1, Filip Kilibarda1,2, Torsten Sendler1, Peter Zahn1, Michael Mortensen3, Kurt Vesterager Gothelf3, Artur Erbe1,2, and Sibylle Gemming1,4 — 1Institute of Ion Beam Physics and Materials Research, HZDR, 01328 Dresden, Germany — 2Dept. of Physics, Universität Konstanz, 78457 Konstanz, Germany — 3iNANO and Dept. of Chemistry, University Aarhus, 8000 Aarhus, Denmark — 4Institute of Physics, Technische Universität, 09107 Chemnitz, Germany
Metal-salen complexes, formed by the coordination of a metal cation and a N,N’-bis(salicylidene)ethylenediamine-based ligand, are promising candidates for molecular electronics, because of possible modulations of transport channels using different metal cations. One such candidate is Mn-salen complex.
Here, we first explore the electronic structure of single molecules using wave function (MS-CASSCF) and density-functional (DFT+U) methods. We then employ the non-equilibrium Green’s function (NEGF) technique to study electron transport through single molecules attached to gold electrodes under finite bias. We explore various docking configurations for the single molecule between the gold electrodes.
A comparison with experimental coupling constants and energy levels, obtained using mechanically controllable break junction (MCBJ) technique is also presented.