Structure and electronic properties of hydrogen chemisorption on boron nitride nanotubes

A DFT study is conducted to characterize chemisorption of one and two hydrogen atoms on external surface of armchair (5,5) and zigzag (5,0) single-walled boron nitride nanotubes. Results indicate that B-N and B-B distances of the tube in vicinity of hydrogen atoms are significantly modified after chemisorption. Adsorption of a single hydrogen atom on (5,5) and (5,0) BNNTs is site selective, with the top of B atom as the preferred position. As for two hydrogen atoms, absorption on the top sites of adjacent B and N atoms produces the most stable. For adsorption of the second H atom, chemisorption on adjacent N atoms gives rise to the most favorable configuration.

کلیدواژه ها:

H2 ، Boron nitride nanotube (BNNT) ، Density of states (DOS)