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

Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Computer Quantum level Simulations of Helicene-based Structures for Novel bottom-up Molecular Organic Electronics
Original language description
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.
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
Proceedings of the 19th International Scientific Student Conferenece POSTER 2015
ISBN
978-80-01-05499-4
ISSN
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e-ISSN
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Number of pages
3
Pages from-to
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Publisher name
Czech Technical University in Prague
Place of publication
Praha
Event location
Praha
Event date
May 14, 2015
Type of event by nationality
EUR - Evropská akce
UT code for WoS article
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