TY - JOUR
T1 - A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface
AU - Festa, Gaetano
AU - Cossi, Maurizio
AU - Barone, Vincenzo
AU - Cantele, Giovanni
AU - Ninno, Domenico
AU - Iadonisi, Giuseppe
N1 - Funding Information:
All the calculations have been performed using the advanced computer facilities of the “Campus Computational Grid”-Università di Napoli “Federico II.” The authors thank ENEA and the Italian Ministry for University and Research for financial support, the Regione Campania (POR project), and A. Galli (Hewlett-Packard, Italy) for technical support.
PY - 2005/5/8
Y1 - 2005/5/8
N2 - The adsorption of 1-amino-3-cyclopentene on the (100) silicon surface has been studied by methods rooted in the density-functional theory using both delocalized (plane waves, PWs) and localized (Gaussian-type orbitals, GTOs) basis functions. The results obtained by modeling the surface by silicon clusters of different sizes are quite similar, thus confirming that the reaction is quite localized. Furthermore, PW and GTO computations give comparable results, provided that the same density functional and carefully chosen computational parameters (contraction of GTO, pseudopotentials, etc.) are used. Slab computations performed in the PW framework show that the cluster results are retrieved when low-coverage adsorption on the surface is considered. On these grounds, we are quite confident that reaction parameters obtained by the more reliable hybrid density functional (PBE0) are essentially converged, our best estimates of reaction and activation free energies are thus -40 and 6 kcalmol, respectively.
AB - The adsorption of 1-amino-3-cyclopentene on the (100) silicon surface has been studied by methods rooted in the density-functional theory using both delocalized (plane waves, PWs) and localized (Gaussian-type orbitals, GTOs) basis functions. The results obtained by modeling the surface by silicon clusters of different sizes are quite similar, thus confirming that the reaction is quite localized. Furthermore, PW and GTO computations give comparable results, provided that the same density functional and carefully chosen computational parameters (contraction of GTO, pseudopotentials, etc.) are used. Slab computations performed in the PW framework show that the cluster results are retrieved when low-coverage adsorption on the surface is considered. On these grounds, we are quite confident that reaction parameters obtained by the more reliable hybrid density functional (PBE0) are essentially converged, our best estimates of reaction and activation free energies are thus -40 and 6 kcalmol, respectively.
UR - http://www.scopus.com/inward/record.url?scp=18844362622&partnerID=8YFLogxK
U2 - 10.1063/1.1896351
DO - 10.1063/1.1896351
M3 - Article
SN - 0021-9606
VL - 122
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 18
M1 - 184714
ER -