Theoretical and Computational Modeling of Endohedral Functionalization Energy for Armchair Models of Nanotubes
Abstract:We investigated the endohedral functionalization energy with OH radical for the molecular and periodical models of (n, n) single wall carbon nanotubes (SWCNTs). The endohedral functionalization energy was investigated increasing the radius of our nanotubes models and the position of the reacting carbon atom. We found that the difference between the endohedral and exohedral reaction energy is negligible for the border atoms and tends, in the case of the central atoms, to the infinite length limit of our DFT-based periodical models.
Document Type: Research Article
Publication date: 2011-10-01
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