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Volumn 13, Issue 1, 2011, Pages 337-346

Chemically reactive species remain alive inside carbon nanotubes: A density functional theory study

Author keywords

[No Author keywords available]

Indexed keywords

ALKANE; CARBON NANOTUBE; FREE RADICAL;

EID: 78650084110     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c0cp00796j     Document Type: Article
Times cited : (14)

References (62)
  • 16
    • 0004192250 scopus 로고
    • John Wiley & Sons Inc., New York, 5th edn
    • T. W. G. Solomons, Organic Chemistry, John Wiley & Sons Inc., New York, 5th edn, 1992
    • (1992) Organic Chemistry
    • Solomons, T.W.G.1
  • 56
    • 25744460922 scopus 로고
    • General gradient approximations (GGA) such as the PW91 and PBE functionals correct the overbinding tendency inherent in the local density approximation (LDA). Currently the GGA is a popular form and its use is accepted as a reasonable compromise between accuracy and efficiency, although a GGA is not superior to alternatives such as hybrid functionals like B3LYP. See a recent review:
    • P. E. Blöchl Phys. Rev. B: Condens. Matter 1994 50 17953
    • (1994) Phys. Rev. B: Condens. Matter , vol.50 , pp. 17953
    • Blöchl, P.E.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.