Date of Award


Document Type


Degree Name

Master of Science (MS)


Biomedical and Chemical Engineering and Sciences

First Advisor

James Brenner

Second Advisor

Clayton Baum

Third Advisor

Kurt Winkelmann

Fourth Advisor

Manolis Tomadakis


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 Restricted 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 diameter decreases. Whether additional phenyl interactions would impose constraints on desired self-assembly was also evaluated.