We performed ab initio calculations to identify and characterize the stationary points of the potential energy surface experienced by a C adatom deposited on the root 3- x root 3 beta-SiC(111) surface. A kinetic Monte Carlo simulation relying on the ab initio calculated parameters allowed us to follow C diffusion at realistic temperature and time scales. We found that the C diffusion occurs mostly around the Si adatoms characteristic of the root 3- x root 3- reconstruction.
Kinetic Monte Carlo simulations of C diffusion on √3 × √3 β-SiC(111) based on ab initio calculations / Righi, Maria Clelia; Ca, Pignedoli; R., Di Felice; Bertoni, Carlo Maria; A., Catellani. - In: COMPUTER PHYSICS COMMUNICATIONS. - ISSN 0010-4655. - STAMPA. - 169:1-3(2005), pp. 50-53. [10.1016/j.cpc.2005.03.013]
Kinetic Monte Carlo simulations of C diffusion on √3 × √3 β-SiC(111) based on ab initio calculations
RIGHI, Maria Clelia;BERTONI, Carlo Maria;
2005
Abstract
We performed ab initio calculations to identify and characterize the stationary points of the potential energy surface experienced by a C adatom deposited on the root 3- x root 3 beta-SiC(111) surface. A kinetic Monte Carlo simulation relying on the ab initio calculated parameters allowed us to follow C diffusion at realistic temperature and time scales. We found that the C diffusion occurs mostly around the Si adatoms characteristic of the root 3- x root 3- reconstruction.
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