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Title | Computational Strategy for Graphene: Insight from Odd Electrons Correlation |
Authors |
Sheka, E.F.
|
ORCID | |
Keywords |
Odd Electrons Electron Correlation Effectively Unpaired Electrons Graphene Magnetism Chemical Modification Deformation |
Type | Conference Papers |
Date of Issue | 2012 |
URI | http://essuir.sumdu.edu.ua/handle/123456789/35023 |
Publisher | Sumy State University |
License | Copyright not evaluated |
Citation | Sheka, E.F. Computational Strategy for Graphene: Insight from Odd Electrons Correlation [Текст] / E.F. Sheka // Nanomaterials: Applications & Properties (NAP-2012) : 2-nd International conference, Alushta, the Crimea, September 17-22, 2012 / Edited by: A. Pogrebnjak. - Sumy : Sumy State University, 2012. - V.1, No1. - 01NDLCN01 |
Abstract |
The correlation of odd electrons in graphene turns out to be significant so that the species should be
attributed to correlated ones. This finding profoundly influences the computational strategy addressing it
to configuration-interaction computational schemes. Owing to serious problems related to the schemes
realization, a compromise can be suggested by using single-determinant approaches based on either
Hartree-Fock or Density-Functional Theory in the form of unrestricted open-shell presentation. Both
computational schemes enable to fix the electron correlation, while only the Hartree-Fock theory suggests
a set of quantities to be calculated that can quantitatively characterize the electron correlation and can be
used for a quantitative description of such graphene properties as magnetism, chemical reactivity, and
mechanical response. The paper presents concepts and algorithms of the unrestricted Hartree-Fock theory
applied for the consideration of magnetic properties of nanographenes, their chemical modification by the
example of stepwise hydrogenation, as well as a possible governing the electron correlation by the carbon
skeleton deformation.
When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/35023 |
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