We used calculations from the first principle to systematically investigate the adsorption of tungsten on the Ti-terminated (0001) TiB2 surface. Atomic structure of two surface layers in the model contains disordered vacancies of titanium and boron atoms. Within the density functional theory, we studied the local atomic structure of the R/TiB2 (0001) surfaces (R = W, N, O) adsorption models and their electronic properties. For the first time, the bond length and the adsorption energy for different reconstructions of the R/TiB2 (0001) surface atomic structure were established. We have estimated the effective charges on the tungsten atom (N and O) atoms and atoms its surrounding atoms in studied reconstructions.

Keywords: Titanium diboride, adsorption, atomic structure, electronic structure, effective charge, laser alloying