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- W2029252904 abstract "We performed first-principles calculations on the ammonia (NH3) adsorption properties with zigzag and armchair single-walled BN nanotubes (SWBNNTs) using B3LYP/6-31G* basis set implemented in Gaussian 98 program. We considered the ammonia adsorption on structural and electronic properties of Al- and Ga-doped (8, 0), (5, 5) BNNTs. The adsorption energy for the most stable configuration of NH3 on Al-doped (8, 0) BNNT is about −0.182 eV, which is typical for the chemisorptions. We determined that both aluminum and gallium doping can significantly enhance the adsorption energy of NH3/BNNTs complexes. Our electronic results reveal that there is a significant orbital hybridization between two species in adsorption process being an evidence of covalent interaction." @default.
- W2029252904 created "2016-06-24" @default.
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- W2029252904 date "2012-12-01" @default.
- W2029252904 modified "2023-10-13" @default.
- W2029252904 title "Ab initio investigation of Al- and Ga-doped single-walled boron nitride nanotubes as ammonia sensor" @default.
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- W2029252904 doi "https://doi.org/10.1016/j.apsusc.2012.09.122" @default.
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