Density functional calculations of structural and electronic properties of a BN-doped carbon nanotube

The attachment of a variety of nitrogen nucleophilic groups to BN-doped single wall carbon nanotubes (SWCNTs) was characterized by quantum mechanical calculations at the DFT-level. We found that the binding energies for all systems lie between −6.90 and −30.13 kcal/mol and are in the order guanidine...

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Veröffentlicht in:	Carbon (New York) 2010, Vol.48 (1), p.176-183
Hauptverfasser:	Krainara, N., Nokbin, S., Khongpracha, P., Bopp, Ph.A., Limtrakul, J.
Format:	Artikel
Sprache:	eng
Schlagworte:	Cross-disciplinary physics: materials science rheology Exact sciences and technology Fullerenes and related materials diamonds, graphite Materials science Physics Specific materials
Online-Zugang:	Volltext
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