Modeling of Amorphous-Carbon Cells for Molecular Dynamics Simulations

CN Sanchez and J Dominguez-Soberanes and J Ortiz-Medina, 2019 IEEE 39TH CENTRAL AMERICA AND PANAMA CONVENTION (CONCAPAN XXXIX), 364-368 (2019).

The modeling of starting molecular structures before their analysis through computational methods is usually a critical step for their properties determination. In the case of amorphous carbon (a-C) simulations, including molecular dynamics (MD) or first principles (ab- initio) routines, the proportion between sp, sp(2) and sp(3) carbon hybridization are fundamental parameters, with direct implications on the electronic and structural properties of the materials under analysis. In this paper, a method for controlling the fraction of sp(2)-hybridized carbon within a-C structures is proposed, by means of an algorithm that generates a-C cells appropriate as staring structures for most of the MD and ab-initio simulation packages.

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