SIMULATION OF ELECTRON TRANSPORT IN HELICENES

1 ŠMARHÁK Jiří
Co-authors:
1 VOVES Jan
Institution:
1 Czech Technical University in Prague, Faculty of Electrical Engineering, Prague , Czech Republic, EU, smarhjir@fel.cvut.cz
Conference:
7th International Conference on Nanomaterials - Research & Application, Hotel Voronez I, Brno, Czech Republic, EU, October 14th - 16th 2015
Proceedings:
Proceedings 7th International Conference on Nanomaterials - Research & Application
Pages:
178-181
ISBN:
978-80-87294-59-8
ISSN:
2694-930X
Published:
11th January 2016
Proceedings of the conference were published in Web of Science and Scopus.
Metrics:
17 views / 7 downloads
Abstract

Helicenes attract attention as simple models for screw-shaped biomolecules, such as proteins and nucleic acids. Recently, they have been recognized as potential building blocks in nanomaterial sciences and the interest in their chemistry and physico-chemical properties has remarkably increased. Thus, helicenes represent an attractive objective for further research in various branches of chemistry and nanoscience. For mechanical and electrical simulation of helicenes we used Atomistix ToolKit licensed by QuantumWise. It is combining DFT and NEGF for ab initio and semi-empirical calculations of structure and electron transport. We simulated molecular mechanics and basic electronic properties of [49]helicene structure in standalone and two electrode configuration. Electron density and electron transmisivities of this structure has been analyzed.

Keywords: helicene, carbon nanostructure, transmisivity
Scroll to Top