| Title | Chemistry of Single-Walled Carbon Nanotubes |
| Publication Type | Journal Article |
| Year of Publication | 2009 |
| Authors | Yeung, CS, Tian, WQ, Liu, LV, Wang*, YA |
| Journal | J. Comput. Theor. Nanosci. |
| Volume | 6 |
| Pagination | 1213-1235 |
| Date Published | Jun |
| Type of Article | Review |
| ISBN Number | 1546-1955 |
| Keywords | AB-INITIO, Defect, DOPED CARBON, ELECTRICAL-CONDUCTIVITY, ELECTROCHEMICALLY DEPOSITED FILMS, Electronic Structure, Gas Adsorption, GAUSSIAN-TYPE BASIS, GENERALIZED GRADIENT APPROXIMATION, LASER-ABLATION, MOLECULAR-ORBITAL METHODS, NANORODS, NITRIC-OXIDE, Nitrogen Monoxide, platinum, SIDEWALL FUNCTIONALIZATION, Single-Walled Carbon Nanotubes |
| Abstract | Single-walled carbon nanotubes (SWCNTs) have received significant attention from the scientific community over the past 15 years. Of particular interest is the potential of these macromolecules for use in molecular electronics, chemical sensory technology, nanobiology, and transition metal catalysis, For effective applications, the selective functionalization of the aforementioned all-carbon framework is necessary but has been met with considerable challenges. Herein, we review our approach to the exploration of structural and electronic properties of SWCNTs within density functional theory (DFT). Our investigations include mechanistic studies on chemical reactions of SWCNTs with defect and exploration of transition metal doped variants and their ability to adsorb small gas molecules. |
| URL | <Go to ISI>://000265745100002 |
