Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

1 Publication
Electron Transport through single Mn-salen molecule: Theoretical Study
Lokamani, L.; Kilibarda, F.; Sendler, T.; Zahn, P.; Mortensen, M.; Gothelf, K. V.; Erbe, A.; Gemming, S.;
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.
Keywords: molecular electronics, NEGF, density-functional theory, Hartree-Fock, ab-initio, complete active space, multiconfigurational approach, transport calculation
  • Lecture (Conference)
    DPG Frühjahrstagung, 31.03.-04.05.2019, Regensburg, Deutschland

Publ.-Id: 29446 - Permalink