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

International Journal of Bio-Inorganic Hybrid Nanomaterials

دوره 9، شماره 1، فروردین 2020، صفحه 53-65   

نوع مقاله: Research Paper

چکیده

To determine the non-bonded interaction between methyl benzoate and boron nitride
nanotube, 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 reactivity
and 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 estimate
methyl benzoate structural stability. The results of any order was found reduce of reactivity and increase
of stability for methyl benzoate in the presence BNNT field.

کلیدواژه‌ها

BNNTs؛ DFT؛ FREQ؛ Methyl benzoate؛ NBO؛ Quantum mechanical study