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.

Graphical abstractThe binding of VIIIB transition metals to single-walled carbon nanotube (SWCNT) was computed by using the B3LYP/LanL2DZ calculation. The Os single atom binding on SWCNT is the strongest interaction. 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. Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Binding of VIIIB transition metal atoms to single-walled carbon nanotube (SWCNT) was investigated. ► Electronic properties of metal-doped SWCNTs were analyzed and reported. ► VIIIB transition metals show strong interaction with SWCNT and high binding energies. ► Os atom displays the strongest interaction with SWCNT.