Simulation of Electron Transport in Helicenes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F15%3A00320104" target="_blank" >RIV/68407700:21230/15:00320104 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Simulation of Electron Transport in Helicenes
Original language description
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.
Czech name
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Czech description
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Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
NANOCON 2015: 7TH INTERNATIONAL CONFERENCE ON NANOMATERIALS - RESEARCH & APPLICATION - Conference Proceedings
ISBN
978-80-87294-63-5
ISSN
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e-ISSN
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Number of pages
4
Pages from-to
178-181
Publisher name
Tanger
Place of publication
Ostrava
Event location
Brno
Event date
Oct 14, 2015
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
000374708800031

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