Density functional theory investigation of the VIIIB transition metal atoms deposited on (5,5) single-walled carbon nanotubes

The binding of VIIIB transition metals i.e. Fe, Ru, Os, Co, Rh, Ir, Ni, Pd, and Pt single atoms to single-walled carbon nanotube (SWCNT) was investigated using the density functional theory method. The B3LYP/LanL2DZ calculation shows that all these transition metal atoms have strong binding abilities to SWCNT. The binding abilities of these transition metals onto SWCNT are in following order: Os>Ru>Ir>Fe>Rh>Pt>Ni>Co>Pd. The Os single atom binding on SWCNT is the strongest binding of which the binding energy is −240.66 kcal/mol. The partial charge transfers from transition metal to SWCNT, density of states and energy gaps of metal atoms deposited on SWCNTs were analyzed and reported.