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Diamond and Related Nanostructures pp 121–139Cite as

On Molecular Dynamics of the Diamond D5 Substructures

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Part of the book series: Carbon Materials: Chemistry and Physics ((CMCP,volume 6))

Abstract

Diamond D5 is a hyperdiamond, with the rings being mostly pentagonal and built up on the frame of mtn structure, appearing in type II clathrate hydrates. The centrohexaquinane C17 was proposed as the seed of D5 (Diudea, Studia Univ Babes-Bolyai Chemia, 55(4):11–17, 2010a; Diudea, Nanomolecules and nanostructures – polynomials and indices. University of Kragujevac, Kragujevac, 2010b). In this chapter, we present some results on molecular dynamics (MD) of four structures based on C17 skeleton, as all-carbon or partly oxygenated derivatives. The results are discussed in terms of structural stability as given by DFT calculations as well as by the stable fluctuations of root-mean-square deviations (RMSD) and total, potential, and kinetic energies provided by MD calculations. Within D5, several other substructures are discussed in this chapter. The structural stability of such intermediates/fragments appearing in the construction/destruction of D5 net is also discussed in terms of molecular dynamics simulation. The calculations herein discussed have been done using an empirical many-body potential energy function for hydrocarbons. It has been found that, at normal temperature, the hexagonal hyper-rings are more stable, while at higher temperature, the pentagonal ones are relatively stronger against the heat treatment.

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Authors and Affiliations

  1. Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, 85-950, Bydgoszcz, Poland

    Beata Szefler

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  1. Beata Szefler
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Correspondence to Beata Szefler .

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Editors and Affiliations

  1. Faculty of Chemistry and Chemical Engine, Babes-Bolyai University, Arany Janos street 11, Cluj-Napoca, 400028, Romania

    Mircea Vasile Diudea

  2. , Faculty of Chemistry and Chemical Engine, Babes-Bolyai University, Arany Janos street 11, Cluj-Napoca, 400028, Romania

    Csaba Levente Nagy

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Szefler, B. (2013). On Molecular Dynamics of the Diamond D5 Substructures. 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_7

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