Carbon nanotubes doped with pyridine-like nitrogen and transition metal atoms

• Main Authors: Mananghaya, Michael R., Rodulfu, Emmanuel T., Santos, Gil Nonato C.
• Format: text
• Published: Animo Repository 2012
• Subjects: Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/12274
• Institution: De La Salle University

Defects can be introduced as well as the intercalation of metals into single wall carbon nanotubes (SWCNT) to modify their electronic and magnetic properties, thus significantly widening their application areas. Through spinpolarized density functional theory (DFT) calculations, we have systemically studied the chemical functionalization of (10,0) and (5,5) SWCNT doped with nitrogen (3NV-CNxNT) with 12 different transition metals (TMs) (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, and Pt). Attention was done in searching for the most stable configurations, calculating the corresponding binding energies and effects of chemical functionalization of TMs on the electronic and magnetic properties of the nanotubes has been made. We found out that the electronic properties of SWCNT can be effectively modified, which are strongly dependent on the TMs absorbed. The binding strengths of TMs with (10,0) and (5,5) 3NV-CNxNT are significantly enhanced when compared to the pure SWCNT.