Adsorption Properties of Oxygen onH-Capped (5, 5) Boron Nitride Nanotube (BNNT)- A Density Functional Theory

摘要

The density functional theory (DFT) has been used to simultaneously investigate physic/chemi-sorption properties of oxygen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G* level of theory using gaussian 98 suites of program. physisorption of O2 outside the BNNT with a vertical orientation to the tube axis above a boron atom is the most stable state of physisorption and its binding energy is -0.775 kcal/mol. In the chemisorption of O2 molecule, the most stable state is above two adjacent B and N atoms of a hexagon with a B-N bond length of 2.503 Å and the binding energy of adsorbed oxygen atoms -14.389 kcal/mol. Based on these results, We also provide the effects of O2 adsorption on the electronic properties of BNNTs.