Shamina E.N., Lebedev N.G. Influence of Adsorption of Atoms and Molecules of Oxygen on the Electronic Structure of Graphene Nanoribbons

https://doi.org/10.15688/mpcm.jvolsu.2017.4.9

Elena  Nikolaevna Shamina
Candidate of Physical and Mathematical Sciences, Associate Professor,
Department of Mathematics and Computer Science,
Volgograd State Medical University
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Pavshikh Bortsov Sq., 1, 400131 Volgograd, Russian Federation

Nikolay Gennadyevich  Lebedev
Doctor of Physical and Mathematical Sciences, Professor,
Department of Theoretical Physics and Wave Phenomena,
Volgograd State University,
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Prosp. Universitetsky, 100, 400062Volgograd, Russian Federation

Abstract. The article presents the results of calculations of the energy characteristics of adsorption of oxygen atoms and molecules on graphene nanoribbons surface. The calculations of electronic structures were carried out by semi-empirical MNDO and PM3 quantum-chemical methods using the molecular cluster model with boundary pseudoatoms. The main geometrical and electronic-energy characteristics of graphene nanoribbons with adsorbed oxygen atoms and molecules were calculated.

It is revealed that the changes of the frontier energies ЕHOMO and ЕLUMO indicate that the properties of nanoribbons depend on the result of adsorption, in particular, on the increase of these systems  reactivity.

It is also revealed that an oxygen molecule is weakly bound to the GNR surface with low adsorption energy. The configuration where the oxygen atom is located above the center of the С-С bond, or directly above the carbon atoms of the surface of the GNR has a stronger binding between an oxygen and surface.

Key words: molecular  cluster model,  quantum chemistry, MNDO, PM3, adsorption energy.

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Influence of Adsorption of Atoms and Molecules of Oxygen on the Electronic Structure of Graphene Nanoribbons by Shamina E.N., Lebedev N.G. is licensed under a Creative Commons Attribution 4.0 International License.

Citation in English: Mathematical Physics and Computer Simulation . Vol. 20 No. 4 2017 pp. 95-102

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