Date of Award
7-2012
Document Type
Thesis
Degree Name
Master of Science (MS)
Department
Biomedical and Chemical Engineering and Sciences
First Advisor
James Brenner
Second Advisor
Clayton Baum
Third Advisor
Kurt Winkelmann
Fourth Advisor
Manolis Tomadakis
Abstract
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.
Recommended Citation
Miller, Nathaniel Lee, "Computational Modeling of Functionalized Carbon Nanotubes" (2012). Theses and Dissertations. 562.
https://repository.fit.edu/etd/562