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- W2438301168 abstract "Adsorption of pyrrole on the surfaces of four X12Y12 semiconductors (Al12N12, Al12P12, B12N12, and B12P12) is studied through density functional theory (DFT) calculations at B3LYP/6-31G(d,p) level of theory. The highest interaction energy is calculated for the adsorption of pyrrole on the surface of Al12N12 nano-cage. The adsorption energies of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 are −64.6, −42.6, −12.0, −9.2 kJ mol−1, respectively. Pyrrole acts as an electron donor and adsorbs at the electrophilic site of nano-cage. Charge transfer to aluminum nano-cages is higher than to boron nano-cages. Changes in electronic properties such as band gap, Fermi level, and densities of states are also analyzed in order to better understand the sensing abilities of nano-cages for pyrrole molecule. Band gaps of aluminum nano-cages (Al12N12 and Al12P12) are unaffected by adsorption of pyrrole because of comparable effect on HOMOs and LUMOs. On the other hand, band gaps of boron nano-cages are significantly reduced on adsorption of pyrrole. Boron nano-cages are better sensor for pyrrole molecule despite their lower binding energies." @default.
- W2438301168 created "2016-06-24" @default.
- W2438301168 creator A5040582281 @default.
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- W2438301168 date "2016-09-01" @default.
- W2438301168 modified "2023-10-15" @default.
- W2438301168 title "Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study" @default.
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- W2438301168 doi "https://doi.org/10.1016/j.vacuum.2016.06.012" @default.
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