title: A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface.
abstract: 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 kcal/mol, respectively.
authors.affiliation: Dipartimento di Chimica, Università di Napoli Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy.
authors.forename: Gaetano
authors.initials: G
authors.lastname: Festa
authors.forename: Maurizio
authors.initials: M
authors.lastname: Cossi
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
authors.forename: Giovanni
authors.initials: G
authors.lastname: Cantele
authors.forename: Domenico
authors.initials: D
authors.lastname: Ninno
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Iadonisi