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We have studied the electronic characteristics of chemically modified single-walled carbon nanotubes by oxygen doping using first-principles density-functional calculations. The oxygen doping, a controlled [2 + 1] cycloaddition scheme, is shown to modify the π-conjugation and impact on the near-infrared band gaps. The implications of tailoring the electronic structure of oxygen doped carbon nanomaterials for future device applications are discussed.

Nanocomposites of cured epoxy resin reinforced by single-walled carbon nanotubes exhibit a plethora of interesting behaviors at the molecular level. We have employed a combination of force-field-based molecular mechanics and first-principles calculations to study the corresponding binding and charge-transfer behavior. The simulation study of various nanotube species and curing agent configurations provides insight into the optimal structures in lieu of interfacial stability. An analysis of charge distributions of the epoxy functionalized semiconducting and metallic tubes reveals distinct level hybridizations. The implications of these results for understanding dispersion mechanism and future nano reinforced composite developments are discussed.