24-10-2012, 11:11 AM
Predicting Real Optimized Materials: Novel Nitrogen-Containing Fullerenes and Nanotubes
ABSTRACT
We propose to investigate the possible configurations, electronic, conducting and energetic properties of nitrogencontaining
carbon fullerenes and single-walled nanotubes with nitrogen contents up to 30% using first principle density
functional theoretical calculations. The proposed research allows for a predictive method to control the electronic properties
of fullerenes and nanotubes that could pave the way for controlled fabrication of molecular circuits and nanotube networks.
ABSTRACT
We propose to investigate the possible configurations, electronic, conducting and energetic properties of nitrogencontaining
carbon fullerenes and single-walled nanotubes with nitrogen contents up to 30% using first principle density
functional theoretical calculations. The proposed research allows for a predictive method to control the electronic properties
of fullerenes and nanotubes that could pave the way for controlled fabrication of molecular circuits and nanotube networks.