Study of Adsorption of TiO Nanoclusters on a TiS2 Single Layer via the ab initio Random Structure Searching

Abstract

The adsorption of TiO nanoclusters onto a TiS₂ single layer surface is investigated via the density functional theory in combination with random structure searching algorithms. The nanoclusters are Ti—O dipoles and their orientation in the electrostatic field is induced by S atoms near the TiS₂ single layer surface. The binding energy of nanoclusters with a TiS₂ single layer surface is found to be 4.713 eV. Another curious observation is the creation of a nanocluster with an S–S–S–O anionic tetrahedron by Ti atoms, where the O anion is located at the maximum distance from the surface.