Premium
Quantum‐Chemical Calculations of Hydrogen Adsorption on the Polar Surface of Titanium Carbide
Author(s) -
Sabiryanov R. F.,
Novikov D. L.,
Ivanovskii A. L.,
Gubanov V. A.
Publication year - 1990
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221600208
Subject(s) - titanium carbide , adsorption , hydrogen , polar , carbide , titanium , auger electron spectroscopy , materials science , electron , spectral line , chemistry , atomic physics , physics , metallurgy , quantum mechanics , organic chemistry
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 TiL 23 M 23 V Auger‐spectra are presented for the ideal and containing adsorbed hydrogen polar (111) face of TiC.