First-principles study on structural, electronic, and magnetic properties of 3d transition metal-substituted chiral (6, 3) carbon nanotube

The effect of doping the chiral (6, 3) single-wall carbon nanotube (SWCNT) with 3d-transition metals (TM) was examined by using the M06-2X Minnesota functional level. Physical, chemical, and electrical properties of the TM-doped SWCNT were investigated through calculating the parameters such as the dipole magnetic moments, Mulliken charges, the atomic dipole moment corrected Hirshfeld, the density of states, and formation energy. Results showed that bond lengths and angles of the pristine SWCNT decrease by doping it with the 3d-TM atoms from left to right in a row periodic table and the formation process of TM-doped SWCNT is endothermic. The values of natural bond orbital indicate that the charge transfer between carbon atoms and the Sc, Cu, Zn dopants on the CNT are more than the other 3d-TM dopants. The electron localization function results reveal the decrease in the type of covalence bond of C-Fe, C-Cu, and C-Zn compared with the other dopants. We find that doping the pure CNT with Sc, V, Co, Mn, Cu atoms can donate the magnetic properties to the pristine SWCNT.