Nanoporous carbon structures based on C20
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2011
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Language
en
Pages
1-7
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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.Description
Keywords
carbon, dft, fullerene
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Citation
Vehviläinen , T T , Ganchenkova , M G & Nieminen , R M 2011 , ' Nanoporous carbon structures based on C20 ' , Physical Review B , vol. 84 , no. 12 , 125444 , pp. 1-7 . https://doi.org/10.1103/PhysRevB.84.125444