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

Manaa, M R

Lawrence Livermore National Laboratory

关键词: Fullerenes;    Functionals;    36 Materials Science;    Nitrogen;    Carbon;   

DOI  :  10.2172/15007317
RP-ID  :  UCRL-ID-154141
RP-ID  :  W-7405-ENG-48
RP-ID  :  15007317

美国|英语

来源: UNT Digital Library

【 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.