Influence of Impurities on the Oxygen Adsorption on the Ti5Si3(0001) Surface

The influence of simple and transition metal impurities, as well as interstitial impurities (B, C, and N), on the oxygen adsorption on the Ti 5 Si 3 titanium silicide surface has been studied using the of projector augmented wave method within the electron density functional theory. It has been show...

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Bibliographic Details
Published in:Journal of experimental and theoretical physics 2023-06, Vol.136 (6), p.711-719
Main Authors: Bakulin, A. V., Chumakova, L. S., Kulkova, S. E.
Format: Article
Language:English
Subjects:
Adsorption
Charge density
Charge transfer
Chemical bonds
Classical and Quantum Gravitation
Density functional theory
Electron density
Electronegativity
Electrons
Elementary Particles
Intermetallic compounds
Interstitial impurities
Oxygen
Particle and Nuclear Physics
Physics
Physics and Astronomy
Quantum Field Theory
Relativity Theory
Silicides
Solid State Physics
Solids and Liquids
Surface chemistry
Titanium
Transition metals
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Summary:The influence of simple and transition metal impurities, as well as interstitial impurities (B, C, and N), on the oxygen adsorption on the Ti 5 Si 3 titanium silicide surface has been studied using the of projector augmented wave method within the electron density functional theory. It has been shown that titanium-substituting impurities belonging to the latter halves of the 3 d –5 d periods cause most significant changes in the adsorption energy. In addition, simple metals and interstitial impurities reduce the oxygen–surface interaction. By analyzing local electron densities of states, charge density difference distribution, charge transfer, and the overlap population of oxygen bonds to nearest-neighbor atoms, we have revealed special aspects of impurity influence on chemical bonding between the titanium silicide surface and oxygen. Factors responsible for an increase/decrease in the adsorption energy of oxygen on the doped surface are discussed. A correlation between the change in adsorption energy and the electronegativity of impurities has been found.
ISSN:1063-7761
1090-6509
DOI:10.1134/S1063776123060018