Computational modeling and comparison of energetic trends in various carbon nanotube systems

Shalayna Lee Lair, University of Texas at El Paso


An easily applied graphical approach for facilitating precise tailoring during computational construction of model uncapped or capped single wall carbon nanotubes or fullerenes is delineated and utilized in this thesis. The main enabling concept is nucleation of single and multi-walled carbon nanotubes from end cap structures. Any feasible combination of nanotube length and diameter, along with specific placement of hexagonal and pentagonal rings in end caps, can be controlled. The suggested methodology is used to model heats of formation of nanotubes and related fullerenes using quantum mechanical AM1 semiempirical calculations. The relationships relating the heats of formation with structure parameters such as type, length and circumference are comprehensively analyzed. The main factors affecting the calculated physical properties, other than size, are the structures of the various base and terminating end caps. The possible relationship of the construction methodology to nucleation mechanisms of carbon nanotubes will also be commented on.

Subject Area

Materials science

Recommended Citation

Lair, Shalayna Lee, "Computational modeling and comparison of energetic trends in various carbon nanotube systems" (2005). ETD Collection for University of Texas, El Paso. AAI1430220.