First-principles study of electronic and magnetic properties of 3d transition metal-filled single-walled carbon nanotubes

• Main Authors: Kasai, Koichiro, Moreno, Joaquin Lorenzo Valmoria, David, Melanie Yadao, Sarhan, Abdulla Ali Abdulla, Shimoji, Nobuaki, Kasai, Hideaki
• Format: text
• Published: Animo Repository 2008
• Subjects: Carbon nanotubes—Magnetic properties; Transition metals
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/3998
• Institution: De La Salle University

We have investigated the electronic and magnetic properties of (3,3) and (4,4) single-walled carbon nanotubes (SWNTs) filled with 3d transition metal (TM) monatomic chains, using first-principles calculations based on the density functional theory to get a thorough understanding of metal atom-filled carbon nanotubes. We have found that the magnetic moment of 3d TM-filled SWNTs decreases when the TM atom changes from smaller atomic radius to larger atomic radius or, when the diameter of the SWNT decreases. Specifically, the magnetic moment increases as the bonding strength between a TM atom and carbon atoms decreases. © 2008 The Japan Society of Applied Physics.