DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes

Structure and energy calculations of pristine and COOH-modified model single wall carbon nanotubes (SWCNTs) of different length were performed at B3LYP/6-31G* level of theory. From 1 to 9 COOH groups were added at the end of the nanotube. The differences in structure and energetics of partially and...

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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/PMC3340536/
https://www.ncbi.nlm.nih.gov/pubmed/21965032
http://dx.doi.org/10.1007/s00894-011-1242-x

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