First-principles total-energy methods within density functional theory were used to study the energetic and kinetic properties of the initial stages of growth of Ti on a diamond (100)-(2 x 1) surface. For a Ti adatom, the pedestal site at the center of two consecutive C dimers was the most stable adsorption site. As the coverage increased, the most stable adsorption sites changed from pedestal to hollow sites. The existence of two well-defined diffusion pathways for Ti atoms at half-monolayer coverage were predicted, and the kinetic pathways through which the metastable site converted into the stable configuration were identified.

Unusual Titanium Diffusion on a Diamond(100) 2 x 1 Surface at Submonolayer Coverage. J.Li, W.Chen, C.Li, Y.Song, Y.Jia: EPL, 2010, 92[4], 46005