OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory

The structures of ideal armchair (5,5) single-wall carbon nanotubes (SWCNTs) of different lengths (3.7, 8.8, and 16.0 Å for C(40)H(20), C(80)H(20), and C(140)H(20)) and with 1–10 hydroxyl groups at the end of the nanotube were fully optimized at the B3LYP/3-21G level, and in some cases at the B3LYP/...

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Detalles Bibliográficos
Autores principales: Chełmecka, Elżbieta, Pasterny, Karol, Kupka, Teobald, Stobiński, Leszek
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer-Verlag 2011
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3313037/
https://www.ncbi.nlm.nih.gov/pubmed/21785933
http://dx.doi.org/10.1007/s00894-011-1181-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3313037/
https://www.ncbi.nlm.nih.gov/pubmed/21785933
http://dx.doi.org/10.1007/s00894-011-1181-6

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