Electronic Structure of Molecular Switches on Splitters Based on trans-Polyacetylene

Resumo

The electronic characteristics are studied for a Y-splitter based on trans-polyacetylene molecules using analytical calculations in the scope of a tight-binding approximation, as well as an ab initio simulation using the density functional theory (DFT). It is shown that based on such a splitter both a quantum interference transistor and a molecular diode could be developed. A semiphenomenological model of an interference transistor based on the Fano resonance is proposed. The effect of conformational transitions connected with the rotation of branches exerted on the distribution of the density of π-electron is studied.