메뉴 건너뛰기




Volumn 65, Issue 11, 2002, Pages 1-7

Ab initio many-body calculations on infinite carbon and boron-nitrogen chains

Author keywords

[No Author keywords available]

Indexed keywords


EID: 85038301228     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.65.115106     Document Type: Article
Times cited : (7)

References (51)
  • 28
    • 85038317762 scopus 로고    scopus 로고
    • Clearly, for a very large ring (formula presented) ring will become identical to the Peierls distortion of the infinite chain
    • Clearly, for a very large ring (formula presented) ring will become identical to the Peierls distortion of the infinite chain.
  • 29
    • 85038286550 scopus 로고    scopus 로고
    • For a review of earlier works on the infinite carbon chain, see, e.g., the introduction of the paper by Rice et al. (Ref. 20)
    • For a review of earlier works on the infinite carbon chain, see, e.g., the introduction of the paper by Rice et al. (Ref. 20).
  • 38
    • 0028460587 scopus 로고
    • For a review of boron-nitrogen polymers, see
    • For a review of boron-nitrogen polymers, see R.T. Paine and L.G. Sneddon, CHEMTECH 24, 29 (1994);
    • (1994) CHEMTECH , vol.24 , pp. 29
    • Paine, R.T.1    Sneddon, L.G.2
  • 47
    • 85038332138 scopus 로고    scopus 로고
    • MOLPRO 1994 is a package of ab initio programs written by H.-J. Werner and P.J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Berning, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, P. Palmieri, K. A. Peterson, R. M. Pitzer, H. Stoll, A. J. Stone, and P. R. Taylor
    • MOLPRO 1994 is a package of ab initio programs written by H.-J. Werner and P.J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Berning, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, P. Palmieri, K. A. Peterson, R. M. Pitzer, H. Stoll, A. J. Stone, and P. R. Taylor.
  • 48
    • 0011482609 scopus 로고
    • University of Turino Turino, and United Kingdom Science and Engineering Research Council Laboratory, Daresbury
    • R. Dovesi, V. R. Saunders, and C. Roetti, CRYSTAL92 User Document, University of Turino Turino, and United Kingdom Science and Engineering Research Council Laboratory, Daresbury, 1992.
    • (1992) CRYSTAL92 User Document
    • Dovesi, R.1    Saunders, V.R.2    Roetti, C.3
  • 49
    • 84987089603 scopus 로고
    • See, e.g., the discussion on pp. 503 and 504 of the book by Salem (Ref. 25 above). Also see
    • See, e.g., the discussion on pp. 503 and 504 of the book by Salem (Ref. 25 above). Also see, D.J. Klein, Int. J. Quantum Chem. S13, 293 (1979).
    • (1979) Int. J. Quantum Chem. , vol.S13 , pp. 293
    • Klein, D.J.1
  • 51
    • 85038346555 scopus 로고    scopus 로고
    • a BN chain with equal bond lengths, there are no degenerate (formula presented) bands at the Fermi level, because the (formula presented) orbitals constituting the bands are located on different atomic species (B and N). Thus, all the occupied bands are doubly filled and the system is an insulator. A similar reasoning explains the insulating nature of polyiminoborane with equidistant atoms, as compared to trans polyacetylene without bond alternation
    • In a BN chain with equal bond lengths, there are no degenerate (formula presented) bands at the Fermi level, because the (formula presented) orbitals constituting the bands are located on different atomic species (B and N). Thus, all the occupied bands are doubly filled and the system is an insulator. A similar reasoning explains the insulating nature of polyiminoborane with equidistant atoms, as compared to trans polyacetylene without bond alternation.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.