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Volumn 103, Issue 20, 2005, Pages 2707-2715

A chemically intuitive proposal for the structure of n-diamond

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; OPTIMIZATION; PATTERN MATCHING; STRUCTURAL ANALYSIS;

EID: 27944484029     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970500181129     Document Type: Article
Times cited : (24)

References (79)
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    • See references [5-7]
    • 3, called glitter, has been reported by Bucknum et al. in 1994. See references [5-7].
    • (1994)
    • Bucknum1
  • 17
    • 11944256577 scopus 로고
    • CASTEP (Cambridge Serial Total Energy Package) was created and developed by Professor M.C. Payne and others in the 1980s. It is a computational procedure based upon the density functional theory (DFT) referenced in [12]. Professor M.C. Payne and his colleagues are located in the Theoretical Condensed Matter group in the Cavendish Laboratory at Cambridge University. Dr Chris J. Pickard kindly performed and provided the calculations on the glitter structure to the authors. The details of the CASTEP program are described in Rev. Mod. Phys., 64, 1045 (1992). For the present implementation of CASTEP, used to optimize the structural parameters of glitter, ultrasoft pseudopotentials were employed, the basis set had an energy cutoff of 400eV and k-point sampling was done with a 10 × 10 × 4 mesh.
    • (1992) Rev. Mod. Phys. , vol.64 , pp. 1045
    • Payne, M.C.1
  • 22
    • 0003924210 scopus 로고
    • ACA Monograph #8, American Crystallographic Association Press, Pittsburgh, PA
    • A.F. Wells. Further Studies of Three-dimensional Nets, ACA Monograph #8, American Crystallographic Association Press, Pittsburgh, PA (1979).
    • (1979) Further Studies of Three-dimensional Nets
    • Wells, A.F.1
  • 25
    • 27944509936 scopus 로고    scopus 로고
    • Theoretical diffraction data for the glitter lattice, including intensity calculations, with lattice parameters for the tetragonal cell of a = 2.530 Å and c = 5.980 Å, have been reported previously. See M.J. Bucknum. Chem. Preprint Archive, 2000, 11, 10-62 (2000), and,
    • (2000) Chem. Preprint Archive , vol.2000 , Issue.11 , pp. 10-62
    • Bucknum, M.J.1
  • 28
    • 27944483112 scopus 로고    scopus 로고
    • These were thoughts made in a personal communication with the one of the authors (M.J.B.) by Professor Roald Hoffmann at Cornell University
    • These were thoughts made in a personal communication with the one of the authors (M.J.B.) by Professor Roald Hoffmann at Cornell University.
  • 43
    • 0043158654 scopus 로고
    • E. Osawa. Kagaku, 25, 85 (1970).
    • (1970) Kagaku , vol.25 , pp. 85
    • Osawa, E.1
  • 78
    • 0041655856 scopus 로고
    • Times Books-Random House, New York
    • R.M. Hazen. The New Alchemists, Times Books-Random House, New York (1994).
    • (1994) The New Alchemists
    • Hazen, R.M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.