Nanoporous carbon structures based on C[sub 20]

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© 2011 American Physical Society (APS). This is the accepted version of the following article: Vehviläinen, T. T. & Ganchenkova, M. G. & Nieminen, Risto M. 2011. Nanoporous carbon structures based on C[sub 20]. Physical Review B. Volume 84, Issue 12. 125444/1-7. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.84.125444, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.125444.

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Volume Title

School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Date

2011

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Mcode

Degree programme

Language

en

Pages

125444/1-7

Series

Physical Review B, Volume 84, Issue 12

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.

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Keywords

nanoporous carbon, structures

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Citation

Vehviläinen, T. T. & Ganchenkova, M. G. & Nieminen, Risto M. 2011. Nanoporous carbon structures based on C[sub 20]. Physical Review B. Volume 84, Issue 12. 125444/1-7. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.84.125444.