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Funct. Mater. 2019; 26 (1): 152-163.

doi:https://doi.org/10.15407/fm26.01.152

Single-molecule electronic materials. Conductance of π-conjugated oligomers within quasi-correlated tight-binding model

A.V.Luzanov

SSI &qout;Institute of Single Crystals&qout;, National Academy of Sciences of Ukraine, 60 Nauky Ave., 61001 Kharkiv, Ukraine

Abstract: 

For computing electric conductance through organic nanowire of conjugated type we make use of the recently proposed quasi-correlated tight-binding (QCTB) method. The appropriate Green's function (GF) matrices are constructed, and simple numerical algorithms are given for them. Moreover, the GF analytical solutions are obtained for finite-sized polyene chains and other systems. A special attention is paid to conjugated oligomers with various strength of electron correlation. In particular, we find that in polyquinoids the conventional Huckel and restricted Hartree-Fock methods lead, in contrast to QCTB, to a nonphysical increase of GF matrix elements for far separate contacts.

Keywords: 
single-molecule conductance, Green's function, quantum interference, π-electron correlation, conjugated oligomers.
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