Tiziana Mordasini, Alessandro Curioni, et al.
Journal of Biological Chemistry
We study dynamical processes at CdTe surfaces using ab initio metadynamics simulations. The c (2×2) to (2×1) transition of the Te-terminated (001) surface is found to involve a " c (2×2) + (2×1) " intermediate, consistent with experiment, and crossing of ∼0.5 eV free-energy barriers at 400 K. Higher free-energy barriers (1.6-2.5 eV) are estimated for desorption of a Cd ion from Cd-terminated (001) and a CdTe unit from either Te-terminated (001) or (110) surfaces. Cd and Te exhibit a very different behavior. Concomitant to desorption, Te surface diffusion is observed as well as Te dimerization and bulk-surface Cd exchange events. © 2010 American Institute of Physics.
Tiziana Mordasini, Alessandro Curioni, et al.
Journal of Biological Chemistry
Wanda Andreoni, Paolo Giannozzi, et al.
Physical Review Letters
Giovanni Onida, Lucia Reining, et al.
Physical Review Letters
Louis Marville, Wanda Andreoni
Journal of Physical Chemistry