Quantum‐Chemical Calculations of Hydrogen Adsorption on the Polar Surface of Titanium Carbide

R. F. Sabiryanov, D. L. Novikov, A. L. Ivanovskii, V. A. Gubanov

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Using the discrete variation method (DVM) the modelling of electronic and energy states of the (111) face of TiC, containing adsorbed hydrogen, is carried out. The peculiarities of the electron distributions, the parameters of the interatomic interactions, and the equilibrium distances of H adsorbed on the (111) face of TiC are calculated. The theoretical electron C K VV and TiL23M23V Auger‐spectra are presented for the ideal and containing adsorbed hydrogen polar (111) face of TiC.

Original languageEnglish (US)
Pages (from-to)459-471
Number of pages13
Journalphysica status solidi (b)
Volume160
Issue number2
DOIs
StatePublished - Aug 1 1990

Fingerprint

titanium carbides
Titanium carbide
Hydrogen
Adsorption
calculus of variations
adsorption
Electrons
Electronic states
hydrogen
electron distribution
Electron energy levels
electronics
electrons
interactions
titanium carbide
energy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Quantum‐Chemical Calculations of Hydrogen Adsorption on the Polar Surface of Titanium Carbide. / Sabiryanov, R. F.; Novikov, D. L.; Ivanovskii, A. L.; Gubanov, V. A.

In: physica status solidi (b), Vol. 160, No. 2, 01.08.1990, p. 459-471.

Research output: Contribution to journalArticle

Sabiryanov, R. F. ; Novikov, D. L. ; Ivanovskii, A. L. ; Gubanov, V. A. / Quantum‐Chemical Calculations of Hydrogen Adsorption on the Polar Surface of Titanium Carbide. In: physica status solidi (b). 1990 ; Vol. 160, No. 2. pp. 459-471.
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