DFT studies of low concentration substitutional doping of transition-metals on single-walled carbon nanotube surface.
Using first principles-density functional theory, a theoretical study of the electronic properties of (5, 5) armchair single-walled carbon nanotube doped with transitions metals (Fe, Co and Ni) is presented. The generalized gradient approximation was used for the exchange-correlation potentials. The energy cut-off of 500 eV was adopted in the study. The main features of electronic band structure and density of states are shown. A systematic comparison of the density of states as well as band structures of pure and doped SWCNT is made. The contribution of the different bands was analyzed from the total and partial density of states curves. These metals are used as catalysts during synthesis of single-walled carbon nanotubes and hence, the choice we have made. Where data is available, the results are compared with previous calculations and with experimental measurements.
DST/CSIR Nanotechnology Innovation Centre, National Centre for Nano-Structured Materials, Council for Scientific and Industrial Research, Pretoria, 0001, Republic of South Africa.
Matete G
MG
Mashapa
Suprakas Sinha
SS
Ray