CHED 1577 |
| A theoretical study on electronic properties of boron doped single wall carbon nanotubes (BDSWCNTs) has been performed. A Three level single wall carbon ring was used as a nanotube model. Ab initio calculations for different concentration of boron doping have been performed to evaluate structural and thermochemical changes. Size of the band gap versus boron concentration dependence has been studied for all systems and will be discussed. To better understanding the doping mechanism itself, detailed description of the structural changes occurring as an effect of boron doping is essential to create new materials with given properties. Ab initio calculations have been performed on small model - B/C nanoclusters (BnCm, where n+m=5). As a part of this research detailed structural and thermochemical data has been collected. Moreover the cyclization process in B/C clusters has also been analyzed. A discussion of the findings will be presented. |
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Research and Education in Material Science
8:00 AM-11:25 AM, Thursday, April 10, 2008 Hilton New Orleans Riverside -- HEC B, Oral
Division of Chemical Education |