Computational Strategy for Graphene: Insight from Odd Electrons Correlation
Electronic Archive of Sumy State University
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Computational Strategy for Graphene: Insight from Odd Electrons Correlation
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| Creator |
Sheka, E.F.
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| Subject |
Odd Electrons
Electron Correlation Effectively Unpaired Electrons Graphene Magnetism Chemical Modification Deformation |
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| Description |
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. |
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| Publisher |
Sumy State University
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| Date |
2014-05-26T11:38:10Z
2014-05-26T11:38:10Z 2012 |
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| Type |
Article
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| Identifier |
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
http://essuir.sumdu.edu.ua/handle/123456789/35023 |
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| Language |
en
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