Ziogos, OG;
Theodorou, DN;
(2018)
Molecular Simulations of Nanographene Systems.
In: Zaspalis, Vassilis and Paras, Spiros and Assimopoulou, Andreana and Chatzidoukas, Christos and Tsivintzelis, Ioannis, (eds.)
Materials Today Proceedings.
(pp. pp. 27446-27452).
Elsevier: Thessaloniki, Greece.
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Abstract
Discotic polyaromatic hydrocarbons constitute a very promising materials family for organic electronic applications. Its members can be considered as finite graphene flakes of nanometric dimensions. In this work, a plethora of multiscale simulations are employed for the determination of electronic, structural and dynamical properties of nanographene molecules that bear around their periphery flexible functional groups and tend to form well-organized molecular wires and crystals. Charge transfer properties are examined at the molecular dimer level and relationships between internal molecular wire structure and material properties are elucidated.
| Type: | Proceedings paper |
|---|---|
| Title: | Molecular Simulations of Nanographene Systems |
| Event: | 11th Panhellenic Scientific Conference on Chemical Engineering (PSCCE), 25-27 May 2017, Thessaloniki, Greece |
| Location: | Thessaloniki, GREECE |
| Dates: | 25 May 2017 - 27 May 2017 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.matpr.2018.09.063 |
| Publisher version: | https://doi.org/10.1016/j.matpr.2018.09.063 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Graphene, Nanographene, Molecular wire, Charge transfer, Molecular mechanics, Polyaromatic stacking, Molecular dynamics |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10066010 |
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