The first-principles total-energy method within density functional theory was 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 increases, the most stable adsorption sites change from pedestal to hollow sites. The existence of two well-defined diffusion pathways for Ti atoms at half monolayer coverage was predicted, and the kinetic pathways through which the metastable site converted into a stable configuration were identified.

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