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Volumn 7, Issue 11, 2007, Pages 3349-3354

Formation of single-walled carbon nanotube via the interaction of graphene nanoribbons: Ab initio density functional calculations

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; GRADIENT METHODS; GROWTH RATE; LOCAL DENSITY APPROXIMATION; MOLECULAR INTERACTIONS;

EID: 36749021636     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl071613d     Document Type: Article
Times cited : (21)

References (41)
  • 34
    • 36749054396 scopus 로고    scopus 로고
    • In Figure 2, the relative energies to each initial state for LDA and RPBE calculations were used. Therefore the curves for LDA and PBE have the same staring point. This does not mean the total energies for LDA and PBE exchange correlation functional are the same. The same rules were used in Figure 4
    • In Figure 2, the relative energies to each initial state for LDA and RPBE calculations were used. Therefore the curves for LDA and PBE have the same staring point. This does not mean the total energies for LDA and PBE exchange correlation functional are the same. The same rules were used in Figure 4.
  • 35
    • 36749013877 scopus 로고    scopus 로고
    • A London dispersion term was incorporated into DFT as used earlier {Nanotechnology 2005, 16, 2118, and we found the effect of van der Waal correction for the activation barrier should be minor. Additionally, we also explored the effect of spin polarization and found that the energy profile and activation barrier were not affected by incorporating the spin polarization although it may lower the total energy of system (see Supporting Information for more details).
    • A London dispersion term was incorporated into DFT as used earlier {Nanotechnology 2005, 16, 2118), and we found the effect of van der Waal correction for the activation barrier should be minor. Additionally, we also explored the effect of spin polarization and found that the energy profile and activation barrier were not affected by incorporating the spin polarization although it may lower the total energy of system (see Supporting Information for more details).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.