The properties of single-walled carbon nanotubes (SWCNTs) of zigzag ([n,m], where m=0 and n=8-12) chirality are investigated using density functional theory (DFT). Calculations are performed on SWCNTs with varying lengths. All calculations are performed using Gaussian 09, using pure, hybrid, and dispersion-including functionals with medium- to large-sized basis sets. Discrete and periodic models are investigated. Stone-Wales (SW) and vacancy defects are studied as they pertain to functionalization by carboxyl (COOH) and primary amine (NH2) groups. The location of defects is varied and trends are derived for applicable properties.  This research serves to gain a better understanding of the influence of these defects on reactivity of SWCNTs.

Functionalization of SWCNTs with Stone-Wales and vacancy defects: A density functional theory analysis

247th National Meeting (2014)

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