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- W1972776064 abstract "Adsorption of nitrogen dioxide on the exterior surface of C30B15N15 through B atom of adsorbent is studied using the DFT-B3LYP/6-31G* level. Independent to the orientation, the NO2 molecule presents strong chemisorption with large charge transfer from C30B15N15 to adsorbed gas. NBO (natural electron configuration of adsorbing B atom), AIM analysis and spin density distributions indicate that the chemisorption of NO2 on the C30B15N15 in all studied complexes are covalent in nature." @default.
- W1972776064 created "2016-06-24" @default.
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- W1972776064 date "2013-02-01" @default.
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- W1972776064 title "Adsorption of nitrogen dioxide on C30B15N15 heterofullerene: AIM and NBO study via DFT" @default.
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- W1972776064 doi "https://doi.org/10.1016/j.crci.2012.09.011" @default.
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