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Volumn 67, Issue 12, 2003, Pages

Energetics and electronic structure of a polyacetylene chain contained in a carbon nanotube

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; POLYACETYLENE;

EID: 0038219545     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.125419     Document Type: Article
Times cited : (57)

References (22)
  • 3
    • 23044460656 scopus 로고    scopus 로고
    • Hans Kuzmany, Jörg Fink, Michael Mehring, and Siegmar Roth, AIP, in, edited by, Melville, NY, p
    • Andrea Quintel, in Electronic Properties of Novel Material—Molecular, Nanostructures, edited by Hans Kuzmany, Jörg Fink, Michael Mehring, and Siegmar Roth, AIP Conf. Proc.544 (AIP, Melville, NY, 2000), p. 537.
    • (2000) AIP Conf. Proc. , vol.544 , pp. 537
    • Quintel, A.1
  • 10
    • 85038314207 scopus 로고    scopus 로고
    • Siegmar Roth, (VCH, Weinheim, 1995)
    • Siegmar Roth, One-Dimensional Metals: Physics and Materials Science (VCH, Weinheim, 1995).
  • 13
    • 85038274777 scopus 로고    scopus 로고
    • Calculations were carried out on a 1.7 GHz Pentium 4 computer
    • Calculations were carried out on a 1.7 GHz Pentium 4 computer.
  • 14
    • 85038267018 scopus 로고    scopus 로고
    • We found a significant energy difference between the presently used double-zeta and the minimum basis set. Based on calculations for the related ethylene molecule, using a triple-zeta basis would change the binding energy per atom by (formula presented)
    • We found a significant energy difference between the presently used double-zeta and the minimum basis set. Based on calculations for the related ethylene molecule, using a triple-zeta basis would change the binding energy per atom by (formula presented)
  • 18
    • 85038300026 scopus 로고    scopus 로고
    • Asymmetry at (formula presented) in the (formula presented) curve for PA inside the narrow (4, 4) nanotube is due to the strong perturbation of the cylindrical symmetry near the axis by the potential of the tube atoms
    • Asymmetry at (formula presented) in the (formula presented) curve for PA inside the narrow (4, 4) nanotube is due to the strong perturbation of the cylindrical symmetry near the axis by the potential of the tube atoms.
  • 19
    • 85038280715 scopus 로고    scopus 로고
    • The fundamental band gap of polyacetylene is underestimated in our calculations, a well-documented deficiency of the LDA
    • The fundamental band gap of polyacetylene is underestimated in our calculations, a well-documented deficiency of the LDA.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.