Nanoporous carbon structures based on C20

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Tutkijat

Organisaatiot

Kuvaus

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.

Yksityiskohdat

AlkuperäiskieliEnglanti
Artikkeli125444
Sivut1-7
JulkaisuPhysical Review B
Vuosikerta84
Numero12
TilaJulkaistu - 2011
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

    Tutkimusalat

  • carbon, dft, fullerene

Lataa tilasto

Ei tietoja saatavilla

ID: 849411