Nanoporous carbon structures based on C[sub 20]

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Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2011
Major/Subject
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.
Description
Keywords
nanoporous carbon, structures
Other note
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.