Predicting Real Optimized Materials: Novel Nitrogen-Containing Fullerenes and Nanotubes

[摘要] We propose to investigate the possible configurations, electronic, conducting and energetic properties of nitrogen-containing 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.

[发布日期] 2003-07-15 [发布机构] Lawrence Livermore National Laboratory

[关键词] Fullerenes;Functionals;36 Materials Science;Nitrogen;Carbon