Using first-principles total energy calculations within density functional theory, an investigation was made of the energetics, kinetics and transport properties of Ti on clean or H-terminated diamond (100)-2x1 surfaces for increasing Ti coverages. On a clean surface, an isolated Ti adatom preferred to adsorb on top of a C-C dimer row, and also diffused faster along the dimer row direction. As the Ti coverage increased, the preferred adsorption site changed from an atop site to a site located between the dimer rows. Passivation of the surface at the monohydride coverage not only enhanced Ti mobility, but also weakened the diffusion isotropy. On the basis of these energetic and kinetic characteristics, a viable approach was proposed for fabricating ideal Ti quantum wires on H-terminated diamond substrates.

Initial Stages of Ti Growth on Diamond (100) Surfaces - from Single Adatom Diffusion to Quantum Wire Formation. Y.Jia, W.Zhu, E.G.Wang, Y.Huo, Z.Zhang: Physical Review Letters, 2005, 94[8], 086101