Journal of molecular graphics & modellingBoronDensity Functional TheoryAdsorptionElectric ConductivityModels
Boron-doped C6N8 monolayer as a promising nanosensor for ultrafast and selective detection of HF and NO: DFT and QTAIM study.
Marwah M M Madkhali, Halimah Alahmari, Safaa Alrehili, Arafat Toghan, Reda A Haggam
Published: 202610.1016/j.jmgm.2025.109256
Abstract
The adsorption and sensing behavior of pristine and boron-doped C6N8 monolayers (BC6N7) toward CO, HF, and NO were systematically investigated using DFT, TD-DFT, NBO, NCI, and QTAIM analyses. The pristine C6N8 displayed a cohesive energy of -142.7 kc…
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