The study of H2 physisorption on carbon doped boron nitride nanotubes within van der Waals density functional

In this research we will study physisorption of hydrogen molecule on carbon doped boron- nitride nanotube(3, 3) by using density functional methods and its effect on electronic properties of nanotube. The Results show that hydrogen molecule reacts with boron-nitride nanotube through van der Waals forces and in the case of perpendicular molecule to the center of hexagonal and in distance of 2.8Å; it has the most possible stable state. When one carbon atom substituted with one boron atom (one nitrogen atom) in nanotubes, binding energy of hydrogen molecule physisorption is 215meV (110meV) and partial charge transferred is 0.015e (0.0126e) which this partial charge transferred from nanotube to hydrogen molecule. This substitution causes creation of donor (acceptor) in the density of states of nanotube. Physisorption of hydrogen molecule has no effect on energy gap of nanotube and it causes the donor and acceptor level that are created in density of states of nanotube, will change. The donor level has displaced and the density of states of acceptor level has increased.

کلیدواژه ها:

Hydrogen molecule ، Physisorption ، Boron- nitride nanotube ، Carbon Impurity