Self-Assembly of Oligo(phenylene-thiophene)s on Monolayer Graphene: Molecular Dynamics Simulations
Publication type: Journal Article
Publication date: 2018-12-13
scimago Q1
wos Q3
SJR: 0.914
CiteScore: 6.2
Impact factor: 3.2
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
The problem of developing conducting molecular wires has recently received increased attention. We present the results of molecular dynamics simulations aimed at investigating the self-organization process of conjugated 2,5-dialkoxy-phenylene-thiophene-based oligomers (TBT) on a monolayer graphene over a wide range of temperatures. The local structural characteristics of the TBT oligomers and the macroscopic characteristics of their aggregates are investigated. It is shown that electrostatic interactions significantly affect the local structural characteristics of the molecules resulting in liquid-crystalline type of ordering of the oligomers on graphene. It is also found that the length of the oligomers assures the structural stability of ordered aggregates even at elevated temperatures.
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Borzdun N. I. et al. Self-Assembly of Oligo(phenylene-thiophene)s on Monolayer Graphene: Molecular Dynamics Simulations // Journal of Physical Chemistry C. 2018. Vol. 123. No. 1. pp. 859-867.
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Borzdun N. I., Nazarychev V. M., Reiter G., Lyulin S. V. Self-Assembly of Oligo(phenylene-thiophene)s on Monolayer Graphene: Molecular Dynamics Simulations // Journal of Physical Chemistry C. 2018. Vol. 123. No. 1. pp. 859-867.
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RIS
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TY - JOUR
DO - 10.1021/acs.jpcc.8b09740
UR - https://doi.org/10.1021/acs.jpcc.8b09740
TI - Self-Assembly of Oligo(phenylene-thiophene)s on Monolayer Graphene: Molecular Dynamics Simulations
T2 - Journal of Physical Chemistry C
AU - Borzdun, Natalia I
AU - Nazarychev, V M
AU - Reiter, Günter
AU - Lyulin, Sergey V.
PY - 2018
DA - 2018/12/13
PB - American Chemical Society (ACS)
SP - 859-867
IS - 1
VL - 123
SN - 1932-7447
SN - 1932-7455
ER -
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BibTex (up to 50 authors)
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@article{2018_Borzdun,
author = {Natalia I Borzdun and V M Nazarychev and Günter Reiter and Sergey V. Lyulin},
title = {Self-Assembly of Oligo(phenylene-thiophene)s on Monolayer Graphene: Molecular Dynamics Simulations},
journal = {Journal of Physical Chemistry C},
year = {2018},
volume = {123},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021/acs.jpcc.8b09740},
number = {1},
pages = {859--867},
doi = {10.1021/acs.jpcc.8b09740}
}
Cite this
MLA
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Borzdun, Natalia I., et al. “Self-Assembly of Oligo(phenylene-thiophene)s on Monolayer Graphene: Molecular Dynamics Simulations.” Journal of Physical Chemistry C, vol. 123, no. 1, Dec. 2018, pp. 859-867. https://doi.org/10.1021/acs.jpcc.8b09740.
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