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Volumn 127, Issue 45, 2005, Pages 15724-15729

Chirality- and diameter-dependent reactivity of NO2 on carbon nanotube walls

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANOTUBES; ELECTRONIC STRUCTURE; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

EID: 27844433064     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja052556y     Document Type: Article
Times cited : (89)

References (38)
  • 13
    • 0345690131 scopus 로고    scopus 로고
    • Zheng, M.; et al. Science 2003, 302, 1545.
    • (2003) Science , vol.302 , pp. 1545
    • Zheng, M.1
  • 22
    • 27844439737 scopus 로고    scopus 로고
    • note
    • Special care was taken in the choice of the number of layers, particularly for an armchair tube because of the presence of π and π* overlap at the Fermi level, which was located at 2/3 from the zone center. It was therefore crucial to choose an effective sampling point at the Fermi level to reveal the metallic characteristics. We chose 18 (multiple of six) layers for this purpose, and the total energy change from the choice of 24 layers was negligible. The total energy was saturated at these layers, as shown in the Supporting Information. It is interesting to see the dependence on the number of layers particularly on armchair nanotubes, which is related to the location of the Fermi level at 2/3 from the zone center.
  • 33
    • 27844585054 scopus 로고    scopus 로고
    • note
    • See Supporting Information.
  • 37
    • 27844607190 scopus 로고    scopus 로고
    • note
    • The relative amount of charge transfer near the Fermi level was calculated by integrating the electronic density of states from -0.25 to 0.25 eV. where the Fermi level was taken to be zero. The change in the amount of charge transfer by a slight variance of the integration range was negligible.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.