Electronic Structure of Molecular Switches on Splitters Based on trans-Polyacetylene
- Authors: Gorbatsevich A.A.1,2, Zhuravlev M.N.2, Kataeva T.S.2
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Affiliations:
- Lebedev Physical Institute
- National Research University MIET
- Issue: Vol 46, No 6 (2017)
- Pages: 414-423
- Section: Article
- URL: https://journals.rcsi.science/1063-7397/article/view/186583
- DOI: https://doi.org/10.1134/S1063739717060063
- ID: 186583
Cite item
Abstract
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.
About the authors
A. A. Gorbatsevich
Lebedev Physical Institute; National Research University MIET
Author for correspondence.
Email: aagor137@mail.ru
Russian Federation, Moscow, 119991; Zelenograd, 124498
M. N. Zhuravlev
National Research University MIET
Email: aagor137@mail.ru
Russian Federation, Zelenograd, 124498
T. S. Kataeva
National Research University MIET
Email: aagor137@mail.ru
Russian Federation, Zelenograd, 124498