Simulation of Electron Transport in Helicenes

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Simulation of Electron Transport in Helicenes

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Simulation of Electron Transport in Helicenes

Popis výsledku anglicky

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.

Druh

D - Stať ve sborníku

CEP obor

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OECD FORD obor

20201 - Electrical and electronic engineering

Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

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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Počet stran výsledku

4

Strana od-do

178-181

Název nakladatele

Tanger

Místo vydání

Ostrava

Místo konání akce

Brno

Datum konání akce

14. 10. 2015

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000374708800031