On the Use of the Reverse Monte Carlo Technique to Generate Amorphous Carbon Structures

Vittorio Rosato (), Juan C. Lascovich, Antonino Santoni and Luciano Colombo
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Vittorio Rosato: ENEA, Ente per le Nuove Tecnologie, l'Energia e l'Ambiente, Casaccia Research Centre, HPCN Project, P. O. Box 2400, 00100 Roma, Italy
Juan C. Lascovich: ENEA, Ente per le Nuove Tecnologie, l'Energia e l'Ambiente, Casaccia Research Centre, Divisione Nuovi Materiali, P. O. Box 2400, 00100 Roma, Italy
Antonino Santoni: ENEA, Ente per le Nuove Tecnologie, l'Energia e l'Ambiente, Casaccia Research Centre, Divisione Nuovi Materiali, P. O. Box 2400, 00100 Roma, Italy
Luciano Colombo: Istituto Nazionale di Fisica della Materia (INFN) and Dipartimento di Scienza dei Materiali, Universita' degli Studi di Milano, Via Emanueli 15, 20126 Milano, Italy

International Journal of Modern Physics C (IJMPC), 1998, vol. 09, issue 07, 917-926

Abstract: The reverse Monte Carlo (RMC) technique has been used to generate atomic structures of amorphous carbon based on the radial distribution functions and the fraction of differently coordinated sites measured on experimental samples. The resulting structures have been subsequently relaxed via a Tight Binding Molecular Dynamics simulation (TBMD). The radial distribution function, the energy and the fraction of 2-, 3- and 4-fold coordinated sites, evaluated on the relaxed structures, have been compared to those calculated for atomic systems generated on the basis of the "conventional" numerical melt-quench technique. We thus suggest the possibility of using RMC modeling as a useful and convenient tool for generating amorphous structures to be used as initial configurations in Molecular Dynamics simulations.

Keywords: Reverse Monte Carlo; Tight Binding Molecular Dynamics; Amorphous Carbon (search for similar items in EconPapers)
Date: 1998
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DOI: 10.1142/S0129183198000881

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