Nanoporous carbon structures based on C20

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Nanoporous carbon structures based on C20. / Vehviläinen, T.T.; Ganchenkova, M.G.; Nieminen, R.M.

In: Physical Review B, Vol. 84, No. 12, 125444, 2011, p. 1-7.

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Vehviläinen, TT, Ganchenkova, MG & Nieminen, RM 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

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Vehviläinen, T.T. ; Ganchenkova, M.G. ; Nieminen, R.M. / Nanoporous carbon structures based on C20. In: Physical Review B. 2011 ; Vol. 84, No. 12. pp. 1-7.

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@article{bdd21aa066724978896fc774f6b933aa,
title = "Nanoporous carbon structures based on C20",
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.",
keywords = "carbon, dft, fullerene, carbon, dft, fullerene, carbon, dft, fullerene",
author = "T.T. Vehvil{\"a}inen and M.G. Ganchenkova and R.M. Nieminen",
year = "2011",
doi = "10.1103/PhysRevB.84.125444",
language = "English",
volume = "84",
pages = "1--7",
journal = "Physical Review B (Condensed Matter and Materials Physics)",
issn = "2469-9950",
publisher = "American Physical Society",
number = "12",

}

RIS - Download

TY - JOUR

T1 - Nanoporous carbon structures based on C20

AU - Vehviläinen, T.T.

AU - Ganchenkova, M.G.

AU - Nieminen, R.M.

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

KW - carbon

KW - dft

KW - fullerene

KW - carbon

KW - dft

KW - fullerene

KW - carbon

KW - dft

KW - fullerene

UR - http://link.aps.org/doi/10.1103/PhysRevB.84.125444

U2 - 10.1103/PhysRevB.84.125444

DO - 10.1103/PhysRevB.84.125444

M3 - Article

VL - 84

SP - 1

EP - 7

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 2469-9950

IS - 12

M1 - 125444

ER -

ID: 849411