Structural an d energetic aspects of adsorb ed CH۴ on different single-wa lled carbon nanotubes, A DFT study

The discovery of carbone nanotubes has o pened an ex traordinary field in the front of scientists to us e them as a powerful tools in so many applications. One of the most attr active applications is the gas adsorption. Howe ver, the deta ils of the a dsorption mechanism ha s not been well understood [۱]. In this paper we have studied the ener getic aspects of physiso rption of CH ۴ molecule with the various molecular orientations on external surfa ce of (۴,۰), (۵,۰), (۵,۵) a nd (۶,۶) single-walled c arbon nanot ubes (SWNTs) using the DFT methods

کلیدواژه ها:

Single-walled carbon nanotube ، methane ، density fun ctional theo ry