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 root 3x root 3 beta-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:(2005), pp. 50-53.

Kinetic Monte Carlo simulations of C diffusion on root 3x root 3 beta-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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Kinetic Monte Carlo simulations of C diffusion on root 3x root 3 beta-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:(2005), pp. 50-53.
Righi, Maria Clelia; Ca, Pignedoli; R., Di Felice; Bertoni, Carlo Maria; A., Catellani
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/306283
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