Density functional theory study on single wall carbon nanotubes doped with nitrogen, pyridine-like nitrogen defects, and transition metal atoms

• Main Authors: Mananghaya, Michael, Rodulfo, Emmanuel, Santos, Gil Nonato, Villagracia, Al Rey, Ladines, Alvin Noe
• Format: text
• Published: Animo Repository 2011
• Subjects: Density functionals; Nanostructured materials; Transition metal compounds; Atomic, Molecular and Optical Physics; Physical Sciences and Mathematics; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/12301
• Institution: De La Salle University

Dopants and defects can be introduced as well as the intercalation of metals into single wall carbon nanotubes (SWCNTs) to modify their electronic and magnetic properties, thus significantly widening their application areas. Through spinpolarized density functional theory (DFT) calculations, we have...