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

Taioli, S; Garberoglio, G; Simonucci, S; a Beccara, S; Aversa, L; Nardi, M; Verucchi, R; ... Alfè, D; + view all (2013) Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature. J Chem Phys , 138 (4) , Article 044701. 10.1063/1.4774376. Green open access

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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.

Type: Article
Title: Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4774376
Publisher version: http://dx.doi.org/10.1063/1.4774376
Language: English
Additional information: © 2013 Author(s). Published through AIP's Author Select initiative under the terms of the Creative Commons 3.0 Unported License.
Keywords: Carbon Compounds, Inorganic, Molecular Dynamics Simulation, Quantum Theory, Silicon Compounds, Temperature
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/1386546
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