| Issue |
EPL
Volume 92, Number 4, November 2010
|
|
|---|---|---|
| Article Number | 46005 | |
| Number of page(s) | 5 | |
| Section | Condensed Matter: Structural, Mechanical and Thermal Properties | |
| DOI | https://doi.org/10.1209/0295-5075/92/46005 | |
| Published online | 07 December 2010 | |
Unusual titanium diffusion on a diamond(100) 2×1 surface at submonolayer coverage
1
School of Physics and Engineering, Zhengzhou University - Zhengzhou 450052, China
2
Department of Physics, Henan Institute of Education - Zhengzhou 450014, China
Received:
15
June
2010
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
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