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From DFT Cluster Calculations to Molecular Dynamics Simulation of N2 Formation on a Silica Model Surface

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Computational Science and Its Applications – ICCSA 2004 (ICCSA 2004)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 3044))

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Abstract

B3LYP-DFT electronic structure cluster calculations have been performed to evaluate the adsorption properties of N and N2 interacting with Si x O y 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, E b  ≅ 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.

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Author information

Authors and Affiliations

  1. CNR-IMIP(Sez.Bari), c/o Chemistry Department of University, Via Orabona 4, 70126, Bari, Italy

    M. Cacciatore & M. Rutigliano

  2. CASPUR, Via dei Tizii 6b, 00185, Roma, Italy

    A. Pieretti & N. Sanna

Authors
  1. M. Cacciatore
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  2. A. Pieretti
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  3. M. Rutigliano
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  4. N. Sanna
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Editor information

Editors and Affiliations

  1. Department of Chemistry, University of Perugia, Via Elce di Sotto, 8, I-06123, Perugia, Italy

    Antonio Laganá

  2. Department of Computer Science, University of Calgary, 2500 University Drive N.W., T2N 1N4, Calgary AB, Canada

    Marina L. Gavrilova

  3. William Norris Professor, Head of the Computer Science and Engineering Department, University of Minnesota, USA

    Vipin Kumar

  4. School of Computing, Soongsil University, Seoul, Korea

    Youngsong Mun

  5. OptimaNumerics Ltd., Cathedral House, 23-31 Waring Street, BT1 2DX, Belfast, UK

    C. J. Kenneth Tan

  6. Department of Mathematics and Computer Science, University of Perugia, via Vanvitelli, 1, I-06123, Perugia, Italy

    Osvaldo Gervasi

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© 2004 Springer-Verlag Berlin Heidelberg

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Cacciatore, M., Pieretti, A., Rutigliano, M., Sanna, N. (2004). From DFT Cluster Calculations to Molecular Dynamics Simulation of N2 Formation on a Silica Model Surface. In: Laganá, A., Gavrilova, M.L., Kumar, V., Mun, Y., Tan, C.J.K., Gervasi, O. (eds) Computational Science and Its Applications – ICCSA 2004. ICCSA 2004. Lecture Notes in Computer Science, vol 3044. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-24709-8_39

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  • DOI: https://doi.org/10.1007/978-3-540-24709-8_39

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-22056-5

  • Online ISBN: 978-3-540-24709-8

  • eBook Packages: Springer Book Archive

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