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On molecular dynamics of the diamond D5 seeds

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Abstract

Diamond D5 is a hyperdiamond with the rings being mostly pentagonal and built up on the frame of mtn structure, appearing in clathrate hydrates of type II. As the seed of D5, the centrohexaquinane C17 was proposed (Diudea, Stud Univ Babes-Bolyai Chem 55(4):11–17, 2010). In this article, we study the 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 and total, potential and kinetic energies provided by MD calculations.

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Acknowledgments

The authors acknowledge to Professor Davide E. Proserpio, Universita’ degli Studi di Milano, for helping in classifying the networks; many thanks are addressed to the referees for their valuable and pertinent suggestions in improving this article.

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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

  2. Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, A. Janos 11, 400028, Cluj-Napoca, Romania

    Mircea V. Diudea

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  1. Beata Szefler
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  2. Mircea V. Diudea
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Correspondence to Beata Szefler.

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Szefler, B., Diudea, M.V. On molecular dynamics of the diamond D5 seeds. Struct Chem 23, 717–722 (2012). https://doi.org/10.1007/s11224-011-9894-9

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  • DOI: https://doi.org/10.1007/s11224-011-9894-9

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