Electronic structure of defects on the surface of graphite
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We have investigated the electronic structure of isolated uncharged defects (carbon vacancies, replacement of a carbon atom by an atom of boron or nitrogen) on the (0001) surface of graphite. It is shown that the change in the electronic subsystem of the graphite surface can be determined both by short-range covalent interactions of the defect with carbon atoms and by the extended perturbation of the surface by the charge of the defect. The ranges of action of these two components of the potential of the defect have been estimated. We calculated C-C bond orders for a graphite surface containing a defect.
KeywordsNitrogen Graphite Boron Carbon Atom Bond Order
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- 1.A. R. Sokolov and R. A. Évarestov, “The effect of the charge state of the adsorbate on the chemisorption of atomic hydrogen on graphite,” Kinet. Katal.,25, No. 6, 1069–1073 (1984).Google Scholar
- 2.R. A. Évarestov, V. A. Veryazov, and A. V. Leko, “The model of the cyclic embedded cluster and its use for calculations on local centers in graphite. 1. Comparison of the models of the cyclic embedded cluster and of the quasi-molecular extended unit cell. Chemisorption of a hydrogen atom on a graphite surface,” Vestn. Leningr. Univ., No. 3, 59–64 (1987).Google Scholar
- 3.V. A. Gubanov, V. P. Zhukov, and A. O. Litinskii, Semi-empirical Molecular Orbital Methods in Quantum Chemistry [in Russian], Izd, Nauka, Moscow (1976).Google Scholar
- 4.R. A. Evarestov, Quantum-chemical Methods in Solid State Theory [in Russian], Izd-vo Leningr. Univ., Leningrad (1982).Google Scholar
- 5.R. A. Evarestov and V. A. Veryasov, “The model of the cyclic embedded cluster and its use for calculations on local centers in graphite. 2. Local centers in graphite in models of the embedded cluster,” Vestn. Leningr. Univ., No. 4, 27–32 (1987).Google Scholar
- 6.C. Pisani, R. Dovesi, and P. Carosso, “Moderately large embedded cluster approach to the study of local defects in solids. Vacancy and substitutional impurities in graphite,” Phys. Rev. B,20, No. 12, 5345–5357 (1979).Google Scholar
- 7.K. B. Wiberg, “Application of the Pople-Santry-Segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cations and to bicyclobutane,” Tetrahedron,24, 1083–1096 (1968).Google Scholar
- 8.W. N. Reynolds, Physical Properties of Graphite, Elsevier, Amsterdam (1968).Google Scholar
- 9.D. R. Armstrong, P. G. Perkins, and J. J. P. Stewart, “Bond indices and valency,” J. Chem Soc. Dalton Trans., No. 7, 838–840 (1973).Google Scholar
- 10.A. Zunger, “Small periodic cluster calculation on point defect problems in hexagonal layered solids,” J. Chem. Phys.,62, No. 5, 1861–1868 (1975).Google Scholar