http://www.cnr.it/ontology/cnr/individuo/prodotto/ID208166

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature (Articolo in rivista)

Type

Label

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature (Articolo in rivista) (literal)

Anno

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

Alternative label

Simone Taioli1,2,3,4, Giovanni Garberoglio1, Stefano Simonucci1,3,5, Silvio a Beccara1,2, Lucrezia Aversa 6, Marco Nardi 6,7, Roberto Verucchi 8, Salvatore Iannotta 9, Maurizio Dapor 1,10,11, Dario Alfè 12,13,14,15 (2013)
Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature
in The Journal of chemical physics; American Institute of Physics, Melville [NY] (Stati Uniti d'America)
(literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

Simone Taioli1,2,3,4, Giovanni Garberoglio1, Stefano Simonucci1,3,5, Silvio a Beccara1,2, Lucrezia Aversa 6, Marco Nardi 6,7, Roberto Verucchi 8, Salvatore Iannotta 9, Maurizio Dapor 1,10,11, Dario Alfè 12,13,14,15 (literal)

Pagina inizio

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

Rivista

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

Note

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

1 Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento, Italy; 2 Department of Physics, University of Trento, Trento, Italy; 3 Istituto Nazionale di Fisica Nucleare, Sezione di Perugia, Italy; 4 Department of Chemistry, University of Bologna, Bologna, Italy; 5 Department of Physics, University of Camerino, Camerino, Italy; 6 Institute of Materials for Electronics and Magnetism, IMEM-CNR, Trento, Italy; 7 Institut für Physik, Humboldt-Universität zu Berlin, Berlin, Germany; 8 Institute of Materials for Electronics and Magnetism, FBK-CNR, Trento, Italy; 9 Institute of Materials for Electronics and Magnetism, IMEM-CNR, Parma, Italy; 10 Department of Materials Engineering and Industrial Technologies, University of Trento, Trento, Italy; 11 Istituto Nazionale di Fisica Nucleare, Sezione di Padova, Italy; 12 Department of Earth Sciences, University College London, London, United Kingdom; 13 Department of Physics and Astronomy, University College London, London, United Kingdom; 14 London Centre for Nanotechnology, University College London, London, United Kingdom; 15 Thomas Young Centre @ UCL, University College London, London, United Kingdom (literal)

Titolo

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature (literal)

Abstract

In this work, we investigate the processes leading to the room-temperature growth of silicon carbide thin films by supersonic molecular beam epitaxy technique. We present experimental data showing that the collision of fullerene on a silicon surface induces strong chemical-physical perturbations and, for sufficient velocity, disruption of molecular bonds, and cage breaking with formation of nanostructures with different stoichiometric character. We show that in these out-of-equilibrium conditions, it is necessary to go beyond the standard implementations of density functional theory, as ab initio methods based on the Born-Oppenheimer approximation fail to capture the excited-state dynamics. In particular, we analyse the Si-C-60 collision within the non-adiabatic nuclear dynamics framework, where stochastic hops occur between adiabatic surfaces calculated with time-dependent density functional theory. This theoretical description of the C-60 impact on the Si surface is in good agreement with our experimental findings. (literal)

Editore