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• W2600639713 abstract "Density functional theory calculations at the M06 with 6-311+G(d) and LANL2DZ basis sets were carried out to investigate the adsorption of some nonpolar X2 molecules, X = (Li, Be, B, N, O, F, Cl, Br, I), on the B12N12 nanostructure to analyze the effects and aspects of nonpolarity properties upon adsorption processes. Certain aspects of the interfacial phenomena dependent on both structural and electronic characteristics of B12N12 associated with adsorption processes were analyzed using some electronic parameters as well as the Atoms in Molecules (AIM) investigation. According to obtained findings, the interaction of different nonpolar X2 molecules with the external wall of B12N12 leads to remarkable differences in their structure and conductivity. It is obvious that except N2 and F2, B12N12 gain noticeable response to other investigated X2 molecules and therefore, it is concluded that it can potentially regard as X2 sensors." @default.
• W2600639713 created "2017-04-07" @default.
• W2600639713 creator A5037559268 @default.
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• W2600639713 date "2017-05-01" @default.
• W2600639713 modified "2023-09-27" @default.
• W2600639713 title "The electronic and structural responses of B 12 N 12 nanocage toward the adsorption of some nonpolar X 2 molecules: X = (Li, Be, B, N, O, F, Cl, Br, I): A DFT approach" @default.
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• W2600639713 doi "https://doi.org/10.1016/j.comptc.2017.03.018" @default.
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