Computational Modeling of Functionalized Carbon Nanotubes
Miller, Nathaniel Lee
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Ab initio self-consistent field (SCF) molecular orbital calculations were performed employing various basis sets to computationally predict methods to functionalize and solubilize carbon nanotubes. The structure and Re-stricted Hartree-Fock (RHF) or “total” energies of functionalized nanotubes of various configurations were determined via theoretical calculations. Total energies were used to determine preferences for adsorption on nanotube sur-faces. Various diameter carbon nanotubes (CNTs) were tested to determine where a transition from a non-wrapping to a wrapping approach was found likely to occur as a function of diameter. Further refinements to this method could be used to explore additional interactions as nanotube diame-ter decreases. Whether additional phenyl interactions would impose con-straints on desired self-assembly was also evaluated.