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The energetics of placing carboxyl and phenolic groups at the periphery of a graphene sheet are studied using density functional theory (B3LYP) with a 6-31G∗ basis set, augmented with diffuse functions on oxygen atoms. Individually both COOH and OH have the same preference for the corner sites, but in presence of COOH the smaller OH group opts for its second preference, the zigzag sites, leaving corner...
Vibrational frequency analyses using density functional theory (DFT) resolves some structural features of purified oxidized single-wall carbon nanotubes (o-SWNTs). Both COOH and phenolic OH (OH ph ) groups, predicted in several experimental studies to be present in o-SWNTs, were considered at the tips of armchair and zigzag tubes with varying diameters. Hydrogen bonding, where carbonyl oxygen...
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