ArticleJournal of molecular modeling2023
The chemical recognition of hydrogen fluoride via B
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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6 authors at 1 institution in 1 country.
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Abstract
contextAb initio calculations were employed in this investigation to scrutinize the adsorption characteristics of a linear chain (HF)n on a BN nanocage (B
methodsThis scrutiny was undertaken utilizing density functional theory (DFT), employing the B3LYP functional and the 6-31 + + G(d,p) basis set. Notably, the choice of the 6-31 + + G(d,p) basis set is particularly apt for delving into nanostructure analyses. The HOMO-LUMO energy gap was significantly reduced by (HF)n upon adsorption onto the nanocage, falling from 6.48 to 5.43 eV and enhancing electrical conductivity as a result. Additionally, BN nanocages may be used as sensors to find (HF)n among other environmental pollutants.
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