Quantum mechanical study of electronic and structural properties of methyl benzoate in interaction with boron nitride (BN) nanotube

Abstract

To determine the non-bonded interaction between methyl benzoate and boron nitride<br />nanotube, we focused on an armchair single-wall boron nitride nanotube (9,9) With length 5 angstroms.<br />The geometry of molecules was optimized using B3LYP method with 6-31g* basis set. Also reactivity<br />and stability of methyl benzoate and boron nitride nanotube (9,9) was checked. Then NBO, FREQ,<br />adsorption energy of methyl benzoate alone and in the presence of BNNT Field were derived to estimate<br />methyl benzoate structural stability. The results of any order was found reduce of reactivity and increase<br />of stability for methyl benzoate in the presence BNNT field.