Theoretical Study of the Structure and Conductivity of Potassium Atom-Modified (6,0) Single-Wall Carbon Nanotube.

The variations in the structure and conductivity of zigzag (6,0) single-wall carbon nanotube (SWCNT) due to the addition of different numbers of potassium (K) atoms were investigated with the aid of density function theory (DFT) calculation. The calculated results for the modification of the K atom for (6,0) SWCNT suggest that the most favorable sites for K atom-adsorption is the face site for (6,0) SWCNT. A comparison of conductivities based on the densities of states (DOS) analysis between pure and K atom modified (6,0) SWCNTs indicates that the conductivity of latter is more significantly enhanced compared to that of the pure ones. The calculations were performed based on the PAW method standard basis sets using the VASP package of program. [ABSTRACT FROM AUTHOR]