title: Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized silicon (111) surfaces.
abstract: The stretching, bending, and torsional force-field parameters for modelling Si (111) surfaces functionalized with alkylamines have been derived from energies, optimized geometries and harmonic frequencies obtained by accurate quantum mechanical calculations. Addition of inter-chain non-bonded parameters from a literature force field leads to computed energies in good agreement with their quantum mechanical counterparts for a large set of geometrical arrangements. The overall force-field was tested through molecular dynamics simulations performed on several models of Si functionalized surfaces, with different coverage percentages. Preliminary results indicate that the presence of a polar terminal amine group yields a surface coating of around 50%.
authors.affiliation: Scuola Normale Superiore, piazza dei Cavalieri 7, I-56126 Pisa, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
authors.forename: Ivo
authors.initials: I
authors.lastname: Cacelli
authors.forename: Alessandro
authors.initials: A
authors.lastname: Ferretti
authors.forename: Susanna
authors.initials: S
authors.lastname: Monti
authors.forename: Giacomo
authors.initials: G
authors.lastname: Prampolini