عنوان مقاله:

نویسندگان:

سپهر برزگر، آیدین ّبهرامی

The first-principle calculations employing density functional theory (DFT) at the M062X/6-311++G** level were utilized to the examine the adsorption tendencies of nicotine molecules on the other surface of pristine B12N12 nano-cages. To understand the binding characteristics between the B12N12 complex as adsorbent and nicotine, the structural and electronic parameters, including Natural Bond Orbital (NBO) and Atoms in Molecules (AIM) properties were analyzed. The results indicate that nicotine tends to adsorb preferentially via its nitrogen atom, situated on 6-membered BN ring onto the Lewis acid sites of B atoms within the nano-cages. Based on the calculated density of states, the interaction between nicotine and the external wall of B12N12 results in significant variations in their conductivities, thereby suggesting its potential suitability as a nicotine sensor. Presence of polar solvent enhances the adsorption of nicotine onto the nano-cage. Furthermore, AIM-based analyses suggested an electrostatic nature for N-B interaction within the Nicotine…B12N12 complex. According to the calculated results, the B12N12 nano-cage shows promise as an effective absorbent and sensor for detecting nicotine in environmental systems

Adsorption, Nicotine, B12N12 nano-cages, Sensor, Density functional theory

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برزگر، سپهر، ّبهرامی، آیدین، 1403، امکان سنجی شناسایی و جذب مولکول نیکوتین توسط نانو ساختار B12N12 با استفاده از روش های محاسباتی، بيست و چهارمين كنفرانس شيمي فيزيك ايران (انجمن شيمي ايران)، https://conf.ui.ac.ir/fa/archive_index.php?c=HN-ipcc24&aid=1510105