Facilitation of MWCNT's carboxyl functionalization by torsional deformation
Vladislav V. Shunaev1, Nadezhda G. Bobenko2, Petr M. Korusenko3, Valeriy .E. Egoruskin2, Olga E. Glukhova1; 1Saratov State University, Saratov, Russia; 2Institute of Strength Physics and Materials Science of SB RAS; 3Omsk State Technical University
Abstract
HRTEM images and PE spectra show that the presence of Stone-Wales defects in outer walls of multiwalled carbon nanotubes are accompanied by torsional and shear deformations that lead to break of crystall symmetry. In our research by the means of SCC DFTB method we show that such transformation decreases energy barier of COOH-group attachment. The mechanism of such phenomena is disclosed by the analysis of Mulliken population, mechanic delotations and density of state distribution.
Speaker
Vladislav Shunaev
Saratov State University
Russia
Discussion
Ask question
