Unusual titanium diffusion on a diamond(100) 2×1 surface at submonolayer coverage
School of Physics and Engineering, Zhengzhou University - Zhengzhou 450052, China
2 Department of Physics, Henan Institute of Education - Zhengzhou 450014, China
Accepted: 2 November 2010
We use the first-principles total-energy method within density functional theory (DFT) to study the energetic and kinetic properties of the initial stages of growth of Ti on a diamond(100) 2×1 surface. For a Ti adatom, the pedestal site at the center of two consecutive C dimers is the most stable adsorption site. As the coverage increases, the most stable adsorption sites change from pedestal to hollow sites. We predict the existence of two well-defined diffusion pathways of Ti atoms at half monolayer coverage, and identify the kinetic pathways through which the metastale site converts into the stable configuration.
PACS: 68.35.Fx – Diffusion; interface formation / 68.43.Jk – Diffusion of adsorbates, kinetics of coarsening and aggregation / 68.43.Fg – Adsorbate structure (binding sites, geometry)
© EPLA, 2010