Structural parameters for chemisorption of atomic carbon above a Si(100) surface have been obtained through a Si35H 32
cluster model and a MINDO/3 hamiltonian. The most stable position has been found to be the bridge one when considering
the unrelaxed surface. The stability increases about 14 kcal/mol when relaxation of the surface is allowed. Further research
has been carried out using a reduced cluster model (SigH i2) at the ab initio Hartree-Fock level of calculation. Results
confirm the increase of stability of the relaxed system. At this level, the binding energy is 90 kcal/mol for the unrelaxed
surface and the stabilization when the surface is relaxed is of about 20% with respect to the non-relaxed surface.
CitationJorba, O. [et al.]. Cluster analysis of 4 day back trajectories arriving in the Barcelona Area (Spain) from 1997 to 2002. "Journal of applied meteorology", Juny 2004, vol. 43, núm. 6, p. 887-901.
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