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Volumn 59, Issue 19, 1999, Pages 12678-12688

Ab initio structural, elastic, and vibrational properties of carbon nanotubes

Author keywords

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Indexed keywords


EID: 0000273759     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.12678     Document Type: Article
Times cited : (987)

References (68)
  • 1
    • 85037887946 scopus 로고    scopus 로고
    • Nanotubes, edited by S. Ijima and M. Endo, special issue of Carbon, 869–1019 (1995)
    • Nanotubes, edited by S. Ijima and M. Endo, special issue of Carbon 33, 869–1019 (1995);
  • 4
    • 0002432515 scopus 로고    scopus 로고
    • and references therein
    • A. Rubio, Condens. Matter News6, 6 (1997), and references therein.
    • (1997) Condens. Matter News , vol.6 , pp. 6
    • Rubio, A.1
  • 33
    • 85037915007 scopus 로고    scopus 로고
    • Preliminary results have been presented in the short review by P. Ordejón, D. Sánchez-Portal, E. Artacho, and J. M. Soler (unpublished)
    • Preliminary results have been presented in the short review by P. Ordejón, D. Sánchez-Portal, E. Artacho, and J. M. Soler (unpublished).
  • 37
    • 0030314047 scopus 로고    scopus 로고
    • P. Ordejón, E. Artacho, and J. M. Soler, in, edited by E. Kaxiras, MRS Symposia Proceedings 408 (Materials Research Society, Pittsburgh, 1996), p. 85
    • P. Ordejón, E. Artacho, and J. M. Soler, in Materials Theory, Simulations, and Parallel Algorithms, edited by E. Kaxiras et al., MRS Symposia Proceedings No. 408 (Materials Research Society, Pittsburgh, 1996), p. 85;
  • 38
    • 0000730460 scopus 로고    scopus 로고
    • Phys. Rev. B53, R10 441 (1996).
    • (1996) Phys. Rev. B , vol.53 , pp. R10 441
  • 40
    • 33744691386 scopus 로고
    • The exchange-correlation potential is taken from, and, as parametrized by
    • The exchange-correlation potential is taken from D M. Ceperly and B J. Alder, Phys. Rev. Lett.45, 566 (1980), as parametrized by
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566
    • Ceperly, D.M.1    Alder, B.J.2
  • 46
    • 0001102705 scopus 로고    scopus 로고
    • and references therein
    • P. Ordejón, Comput. Mater. Sci.12, 157 (1998), and references therein.
    • (1998) Comput. Mater. Sci. , vol.12 , pp. 157
    • Ordejón, P.1
  • 51
    • 85037917704 scopus 로고    scopus 로고
    • We have found that the difference between the inequivalent bond lengths is extremely sensitive to the, -point sampling. The behavior shown in Fig. 11(a) has been checked in two ways: (i) by comparing the tube results with the relaxations of a graphene sheet with an identical, -point sampling, and (ii) using more complete, samplings in the tube calculations. In both cases the same behavior as presented in Fig. 11(a) was found when the bond lengths are expressed in units of the corresponding bond distances for graphene calculated with equivalent sampling. The absolute lengths are more difficult to converge, being inverted for the samplings used in Ref
    • We have found that the difference between the inequivalent bond lengths is extremely sensitive to the k-point sampling. The behavior shown in Fig. 11(a) has been checked in two ways: (i) by comparing the tube results with the relaxations of a graphene sheet with an identical k-point sampling, and (ii) using more complete k samplings in the tube calculations. In both cases the same behavior as presented in Fig. 11(a) was found when the bond lengths are expressed in units of the corresponding bond distances for graphene calculated with equivalent sampling. The absolute lengths are more difficult to converge, being inverted for the samplings used in Ref. 7.
  • 61
    • 85037921157 scopus 로고    scopus 로고
    • This data is in agreement with, pseudopotential plane-wave calculations of the Poisson ratio in carbon nanotubes. The computed values of 0.151 and 0.180 for the (5,5) and (10,0) nanotubes are in excellent agreement with the present calculations of 0.14 and 0.19, respectively
    • This data is in agreement with ab initio pseudopotential plane-wave calculations of the Poisson ratio in carbon nanotubes. The computed values of 0.151 and 0.180 for the (5,5) and (10,0) nanotubes are in excellent agreement with the present calculations of 0.14 and 0.19, respectively.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.