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From DFT cluster calculations to molecular dynamics simulation of N2 formation on a silica model surface (Articolo in rivista)

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From DFT cluster calculations to molecular dynamics simulation of N2 formation on a silica model surface (Articolo in rivista) (literal)

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M. Cacciatore, A. Pieretti, M. Rutigliano, N. Sanna (2004)
From DFT cluster calculations to molecular dynamics simulation of N2 formation on a silica model surface
in Lecture notes in computer science; Springer-Verlag, Berlin (Germania)
(literal)

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CNR-IMIP(Sez.Bari),c/o Chemistry Department of University, Via Orabona 4, 70126 Bari - Italy CASPUR Via dei Tizii 6b, 00185 Roma Italy (literal)

Titolo

From DFT cluster calculations to molecular dynamics simulation of N2 formation on a silica model surface (literal)

Abstract

B3LYP-DFT electronic structure cluster calculations have been performed to evaluate the adsorption properties of N and N2 interacting with SixOy clusters in a given adsorption site. To check the convergence of the calculated binding energy, clusters of different size were used in the calculations. As expected, the N atom is chemisorbed, Eb?2.75eV, while N2 is weakly physisorbed. The ab initio results were used to build three PES of the LEPS-type having different activation barrier. The obtained PES have been used in the semiclassical scattering equations and the dynamics of the N2 formation after atom recombination on a model silica surface was studied in great detail. (literal)

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