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.
Righi, M.C., Pignedoli C.A., Di Felice R., Bertoni, C.M., Catellani A. (2005). Kinetic Monte Carlo simulations of C diffusion on root 3x root 3 beta-SiC(111) based on ab initio calculations. COMPUTER PHYSICS COMMUNICATIONS, 169, 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
;
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
