Nanoporous carbon structures based on C20

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Abstract

In this paper, we present computational results for C20 based solids. We propose structures that are shown to be energetically more favorable and stable than previously suggested structures. The so-called quasigraphite phase and base-centered-monoclinic type structures are found to be the energetically most favorable. The molecular-dynamics stability of suggested structures was studied via constant-temperature and constant-pressure techniques and by examining phonon dispersion curves. All the predicted structures demonstrate high stability with respect to temperature and external load. By changing the geometry, the electronic properties can be varied from metallic to insulating.

Details

Original languageEnglish
Article number125444
Pages (from-to)1-7
JournalPhysical Review B
Volume84
Issue number12
Publication statusPublished - 2011
MoE publication typeA1 Journal article-refereed

    Research areas

  • carbon, dft, fullerene

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