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Self-Consistent Calculation of the Ground State of a Hydrogen-Like Carbon Atom in a Graphene Lattice

Authors
  • Freinkman, B. G.1
  • 1 Keldysh Institute of Applied Mathematics, Russian Academy of Sciences, Moscow, Russia , Moscow (Russia)
Type
Published Article
Journal
Mathematical Models and Computer Simulations
Publisher
Pleiades Publishing
Publication Date
Mar 01, 2021
Volume
13
Issue
2
Pages
286–292
Identifiers
DOI: 10.1134/S2070048221020071
Source
Springer Nature
Keywords
License
Yellow

Abstract

AbstractThe era of the development of fundamentally new materials began with the discovery of graphene. Their unique properties already allow us to create many useful products in electronics, biomedicine, and other high-tech industries. However, the study of graphene and its derivatives is continuing. The mechanism of the formation of the graphene lattice and the state parameters of its individual atoms are still not fully understood. The reason for this is the fact that graphene itself cannot be obtained without laying carbon atoms on a surface with certain properties. However, in this case, the properties of graphene are substantially obscured by the properties of the surface itself. This study is devoted to the creation of a graphene model in the form of a lattice of hydrogen-like carbon atoms. In this case, we use a modification of the Brandt–Kitagawa approach with shielded ions that we proposed earlier. In the cold lattice approximation, this model assumes that the three valence atoms oriented along the bond lines belong to the ion shield. And only one valence electron determines the ground state of the lattice atom and the inhomogeneous angular distribution of its field.

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