An Ab Initio Study of the Structural and Electronic Properties of the Low-Defect TiC(110) Surface Simulating Oxygen Adsorption after Exposure to Laser Plasma

摘要

An ab initio simulation of the adsorption of atomic oxygen on the low-defect titanium carbide (110) surface reconstructed by laser radiation was performed. The relaxed atomic structures of the (110) surface of the O/Ti (x) C (y) system with Ti and C vacancies observed during the thermal treatment were studied in terms of the density functional theory. DFT calculations of their structural, thermodynamic, and electronic properties were performed. The bond lengths and adsorption energies were determined for various reconstructions of the atomic structure of the O/Ti (x) C (y) (110) surface. The effects of the oxygen adatom on the band and electronic spectra of the O/Ti (x) C (y) (110) surface were studied. The effective charges on the titanium and carbon atoms surrounding the oxygen atom in various reconstructions were determined. The charge transfer from titanium to oxygen and carbon atoms was found, which is determined by the reconstruction of the local atomic and electronic structures and correlates with chemisorption processes. The potential mechanisms of laser nanostructuring of the titanium carbide surface were suggested.