Computer Quantum level Simulations of Helicene-based Structures for Novel bottom-up Molecular Organic Electronics

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F15%3A00230091" target="_blank" >RIV/68407700:21230/15:00230091 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Computer Quantum level Simulations of Helicene-based Structures for Novel bottom-up Molecular Organic Electronics

Popis výsledku v původním jazyce

This article contains computer analysis of carbon based structures derived from graphene and helicene. We tried to simulate molecular mechanics and basic electronic properties of standalone [8]helicene and [14]helicene conected to two passivated 2-ZGNRs(zig-zag graphene nanoribbons). Spin splitting in the molecular energy spectrum as well as in the density of stated has been observed. Next we tried to simulate more complex standalone structures composed of [14]helicene and three 2-ZGNRs and nine 2-ZGNRs. We obtained electron difference densities and electrostatic difference potentials of these structures. These structures can be treated by the means of bottom-up chemical synthesis or by other nanoarchitectonics methods and can help to create novel organic electronic structures as well as to be useful for nanorobotics and NEMS.

Název v anglickém jazyce

Computer Quantum level Simulations of Helicene-based Structures for Novel bottom-up Molecular Organic Electronics

Popis výsledku anglicky

This article contains computer analysis of carbon based structures derived from graphene and helicene. We tried to simulate molecular mechanics and basic electronic properties of standalone [8]helicene and [14]helicene conected to two passivated 2-ZGNRs(zig-zag graphene nanoribbons). Spin splitting in the molecular energy spectrum as well as in the density of stated has been observed. Next we tried to simulate more complex standalone structures composed of [14]helicene and three 2-ZGNRs and nine 2-ZGNRs. We obtained electron difference densities and electrostatic difference potentials of these structures. These structures can be treated by the means of bottom-up chemical synthesis or by other nanoarchitectonics methods and can help to create novel organic electronic structures as well as to be useful for nanorobotics and NEMS.

Druh

D - Stať ve sborníku

CEP obor

JA - Elektronika a optoelektronika, elektrotechnika

OECD FORD obor

—

Projekt

—

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

Proceedings of the 19th International Scientific Student Conferenece POSTER 2015

ISBN

978-80-01-05499-4

ISSN

—

e-ISSN

—

Počet stran výsledku

3

Strana od-do

—

Název nakladatele

Czech Technical University in Prague

Místo vydání

Praha

Místo konání akce

Praha

Datum konání akce

14. 5. 2015

Typ akce podle státní příslušnosti

EUR - Evropská akce

Kód UT WoS článku

—