Abstract
Computational studies of carbon networks, from simple structures (diamond, graphite) to carbon nanotubes, are usually carried out within solid-state physics frameworks. The method of choice is density functional theory coupled with periodic orbitals: plane waves, augmented plane waves, and periodicized Gaussian functions. This chapter recapitulates available approaches and describes a test of a computational setup for further use in the ab initio molecular dynamics studies. Two DFT functionals (BLYP, PBE) coupled with the DFT-D2 dispersion corrections are tested on graphite, diamond, and bct C4 networks. Convergence of energy values with respect to the supercell size and plane-wave energy cutoff, as well as optimization of structural parameters, indicates that the PBE-D2 approach is a reasonable choice for future investigations.
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Panek, J.J., Jezierska-Mazzarello, A. (2013). Carbon Networks in the Solid State: A Setup Test for Computational Plane-Wave Studies of Mechanical and Electronic Properties. In: Diudea, M., Nagy, C. (eds) Diamond and Related Nanostructures. Carbon Materials: Chemistry and Physics, vol 6. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-6371-5_15
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DOI: https://doi.org/10.1007/978-94-007-6371-5_15
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