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Volumn 5, Issue 2, 2006, Pages 175-185

On the structure of i-carbon

Author keywords

C allotrope; Glitter; i carbon; n diamond; Shock synthesis; X ray diffraction

Indexed keywords


EID: 33745022633     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633606002209     Document Type: Article
Times cited : (16)

References (41)
  • 9
    • 33745024454 scopus 로고
    • Sawaoka, AB (ed.), Springer-Verlag
    • in Shock Waves to Materials Science, Sawaoka, AB (ed.), p. 17, Springer-Verlag, 1993.
    • (1993) Shock Waves to Materials Science , pp. 17
  • 12
    • 0037171005 scopus 로고    scopus 로고
    • Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC, J Phys Cond Mat 14(11):2717-2743, 2002; 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 400 eV and k-point sampling was done with a 10 x 10 x 4 mesh.
    • (2002) J Phys Cond Mat , vol.14 , Issue.11 , pp. 2717-2743
    • Segall, M.D.1    Lindan, P.J.D.2    Probert, M.J.3    Pickard, C.J.4    Hasnip, P.J.5    Clark, S.J.6    Payne, M.C.7
  • 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 Ref. 15. The details of the CASTEP program are described in Rev Mod Phys 64:1045, 1992.
    • (1992) Rev Mod Phys , vol.64 , pp. 1045
  • 18
    • 33745018767 scopus 로고    scopus 로고
    • Personal communication from Professor Roald Hoffmann at Cornell University, Department of Chemistry and Chemical Biology, Ithaca, New York, 14853
    • Personal communication from Professor Roald Hoffmann at Cornell University, Department of Chemistry and Chemical Biology, Ithaca, New York, 14853.
  • 19
    • 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 Bucknum MJ, Chemistry Preprint Archive 11:10-62, 2000;
    • (2000) Chemistry Preprint Archive , vol.11 , pp. 10-62
    • Bucknum, M.J.1
  • 21
  • 29
    • 0028424034 scopus 로고
    • Maslak P, Adv Mater 6(5):405, 1994.
    • (1994) Adv Mater , vol.6 , Issue.5 , pp. 405
    • Maslak, P.1
  • 40
    • 20644438873 scopus 로고    scopus 로고
    • The Amsterdam Density Functional program (ADF2002.02) was employed in the calculations of the glitter band structure and DOS. Details of this program package can be found in the following reference, te Velde G, Bickelhaupt FM, Baerends EJ, Guerra CF, van Gisbergen SJA, Snijders JG, Ziegler T, J Comput Chem 22:931, 2001.
    • (2001) J Comput Chem , vol.22 , pp. 931


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.