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Volumn 2, Issue 3, 2006, Pages 775-781

The carbon allotrope hexagonite and its potential synthesis from cold compression of carbon nanotubes

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EID: 33845275865     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct060003n     Document Type: Article
Times cited : (49)

References (32)
  • 1
    • 33846215048 scopus 로고    scopus 로고
    • The C structure described in this communication, and elsewhere, with the name hexagonite is not to be confused with the inorganic mineral structure of the same name. The authors felt it appropriate to name the C structure, described herein, as hexagonite because of the special circumstance of its hexagonal symmetry space group (P6/mmm, #191), combined with its further 6-ness, as distinguished by its topological polygonality, given by n = 6, in which all of the smallest circuits in the corresponding network are hexagons.
    • The C structure described in this communication, and elsewhere, with the name hexagonite is not to be confused with the inorganic mineral structure of the same name. The authors felt it appropriate to name the C structure, described herein, as hexagonite because of the special circumstance of its hexagonal symmetry space group (P6/mmm, #191), combined with its further 6-ness, as distinguished by its topological polygonality, given by n = 6, in which all of the smallest circuits in the corresponding network are hexagons.
  • 13
    • 33846251189 scopus 로고    scopus 로고
    • 2.
    • 2.
  • 15
    • 33846233061 scopus 로고    scopus 로고
    • 3) and thus cannot realistically be represented as a 3D metallic structure.
    • 3) and thus cannot realistically be represented as a 3D metallic structure.
  • 19
    • 20544463457 scopus 로고    scopus 로고
    • CASTEP (Cambridge Serial Total Energy Package) is a plane wave pseudopotential code, based upon density functional theory (DFT, that was used to optimize the hexagonite structure in the present report. Therefore, for the present implementation of CASTEP, used to optimize the structural parameters of hexagonite, the local density approximation (LDA) was used, ultrasoft pseudopotentials were employed, the basis set had an energy cutoff of 400 eV. and k-point sampling was done with a 10 × 10 × 4 mesh. The ultrasoft pseudopotentials used in the calculation are due to Vanderbilt (Vanderbilt, D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism. Phys. Rev. B 1990, 41 Rapid Communications, 7892-7895, The Brillouin zone was sampled at a density of 0.004 nm-1
    • -1.
  • 21
    • 33846210544 scopus 로고    scopus 로고
    • 3.
    • 3.
  • 23
    • 33846204255 scopus 로고    scopus 로고
    • On a stability scale at which diamond is at the 0 of energy, the glitter allotrope of C, described in ref 22, has an energy of formation of 0.5116 eV/C atom above that of diamond, by the CASTEP optimization, under the local density approximation (LDA). In contrast, the hexagonite allotrope of C, described herein, has an energy of formation of 0.5343 eV/C atom above that of diamond by the same computational method.
    • On a stability scale at which diamond is at the 0 of energy, the glitter allotrope of C, described in ref 22, has an energy of formation of 0.5116 eV/C atom above that of diamond, by the CASTEP optimization, under the local density approximation (LDA). In contrast, the hexagonite allotrope of C, described herein, has an energy of formation of 0.5343 eV/C atom above that of diamond by the same computational method.
  • 31
    • 0010871157 scopus 로고
    • Further Studies of Three-dimensional Nets
    • ACA Press: Pittsburgh, PA
    • Wells, A. F. Further Studies of Three-dimensional Nets; ACA Monograph #8, ACA Press: Pittsburgh, PA, 1979; pp 1-75.
    • (1979) ACA Monograph , vol.8 , pp. 1-75
    • Wells, A.F.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.