Carbon nanotube conditioning part 1-effect of interwall interaction on the electronic band gap of double-walled carbon nanotubes

摘要

Ab initio density functional theory simulations were used to calculate the electronic structure and the total energy of double-walled carbon nanotubes (DWCNTs). The relaxed configurations studied were uncapped, infinitely-long zigzag@zigzag double-walled carbon nanotubes. The lowest energy configuration was found to correspond to an interwall distance of 0.35 nm, except for the configurations with inner tube chiral indices (5,0), (6,0) and (7,0). The largest binding energies were found to correspond to a 0.35 nm interwall distance for all the DWCNT configurations studied, and increasing with DWCNT average diameter. In terms of the effect of the interwall interaction on the electronic band gap of DWCNTs, four regions of band gap were obtained which were termed: zero band gap, narrow band gap, small band gap, and medium band gap regions. These regions offer the possibility to first tune the electronic band gap to a region with a desired range, and further tune that choice within the region itself by varying the interwall distance. It was also found that zigzag@zigzag DWCNTs with outer tube leading chiral index n = 3k + 1 or n = 3k + 2 (k being an integer) follow, as a general trend, an inversely proportional relation of the electronic band gap with respect to the average diameter.