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Pyrrole Adsorption on the Surface of a BN Nanotube: A Computational Study

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Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward pyrrole (C5H6N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level. and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is a bout -16. 37kcal/mol. But when nanotube have been doped with Si and Al atomes. https://www.diegojavierfares.com/
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