Quantum mechanical study of electronic and structural properties of methyl benzoate in interaction with boron nitride (BN) nanotube
Subject Areas : International Journal of Bio-Inorganic Hybrid Nanomaterials
Keywords: BNNTs, DFT, NBO, FREQ, Methyl benzoate, Quantum mechanical study,
Abstract :
To determine the non-bonded interaction between methyl benzoate and boron nitridenanotube, we focused on an armchair single-wall boron nitride nanotube (9,9) With length 5 angstroms.The geometry of molecules was optimized using B3LYP method with 6-31g* basis set. Also reactivityand stability of methyl benzoate and boron nitride nanotube (9,9) was checked. Then NBO, FREQ,adsorption energy of methyl benzoate alone and in the presence of BNNT Field were derived to estimatemethyl benzoate structural stability. The results of any order was found reduce of reactivity and increaseof stability for methyl benzoate in the presence BNNT field.