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Volumn 3, Issue 9, 2003, Pages 1209-1214

The effects of O2 adsorbates on field emission properties of single-wall carbon nanotubes: A density functional theory study

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; OXYGEN;

EID: 0141796268     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl034364b     Document Type: Article
Times cited : (43)

References (42)
  • 27
    • 0034319689 scopus 로고    scopus 로고
    • implemented by Accelyrs Inc.
    • Delley, B. J. Chem. Phys. 2000, 113, 7756; implemented by Accelyrs, Inc.
    • (2000) J. Chem. Phys. , vol.113 , pp. 7756
    • Delley, B.1
  • 31
    • 0141499795 scopus 로고    scopus 로고
    • note
    • A comparison of adiabatic and vertical IPs for selected configurations (config.-(c) and config.-(h)) shows small structural changes in the uncapped tube, leading to a decrease of ca. 4% in the IP in the adiabatic case; however, for the capped tube no changes were observed in the structure and IP. In this work we assume that no structural changes occur during the emission process, thus considering vertical ionizations using the unrestricted spin polarization scheme for open shell species.
  • 41
    • 0037091444 scopus 로고    scopus 로고
    • Our calculations show that the IP is not dependent on the tube length, as compared to the HOMO-LUMO gap, adopted in the work of Kim C.; Kim B. Phys. Rev. B 2002, 65, 165418. In particular, calculations of two capped C(5,5) nanotubes with different tube lengths, namely, 40 and 50 carbon atoms in addition to the cap, showed an increase of about 5% in the IP with the tube length, while the HOMO-LUMO gap increased by 76%.
    • (2002) Phys. Rev. B , vol.65 , pp. 165418
    • Kim, C.1    Kim, B.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.