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- W2896574875 abstract "Abstract The adsorption of bromomethane (CH3Br) onto the outer surface of the pristine armchair (5,5) single-walled aluminum nitride nanotube (AlNNT), boron nitride nanotube (BNNT), carbon nanotube (CNT), and silicon carbide nanotube (SiCNT) were investigated using density functional theory (DFT). The geometry optimization was performed by using the PBEPBE/6-31G(d) level of theory through 1D periodic boundary conditions (in which, each unit cell containing 40 atoms). Moreover, NBO and QTAIM analyses were also performed by using the same level of theory but using the complete nanotubes (each nanotube consists of 200 atoms). For further investigation, single point energy calculations were applied to each system using the CAM-B3LYP/DEF2-TZVP level of theory. The obtained adsorption energies indicate that among all of the aforementioned nanotubes, AlNNT exhibits the strongest affinity for the adsorption of the CH3Br molecule with the most negative adsorption energy. Based on the NBO and QTAIM results, it can be inferred that CH3Br tends to be chemisorbed onto the AlN and SiC nanotubes, whereas, in the case of CNT and BNNT, the adsorption is through weak van der Waals interactions and a physisorption process. Therefore, the results of this work may be useful in designing new types of nanosensor devices." @default.
- W2896574875 created "2018-10-26" @default.
- W2896574875 creator A5058268013 @default.
- W2896574875 creator A5063448734 @default.
- W2896574875 date "2018-11-01" @default.
- W2896574875 modified "2023-10-02" @default.
- W2896574875 title "The adsorption of bromomethane onto the exterior surface of aluminum nitride, boron nitride, carbon, and silicon carbide nanotubes: A PBC-DFT, NBO, and QTAIM study" @default.
- W2896574875 cites W1606179079 @default.
- W2896574875 cites W1964273172 @default.
- W2896574875 cites W1966949133 @default.
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- W2896574875 cites W1976624621 @default.
- W2896574875 cites W1980725226 @default.
- W2896574875 cites W1981368803 @default.
- W2896574875 cites W1992454980 @default.
- W2896574875 cites W1993383767 @default.
- W2896574875 cites W1999319258 @default.
- W2896574875 cites W2006765534 @default.
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- W2896574875 cites W2010375475 @default.
- W2896574875 cites W2011246069 @default.
- W2896574875 cites W2012194981 @default.
- W2896574875 cites W2016870360 @default.
- W2896574875 cites W2018858346 @default.
- W2896574875 cites W2019579709 @default.
- W2896574875 cites W2024069309 @default.
- W2896574875 cites W2026209388 @default.
- W2896574875 cites W2034057109 @default.
- W2896574875 cites W2034223037 @default.
- W2896574875 cites W2048674080 @default.
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- W2896574875 doi "https://doi.org/10.1016/j.comptc.2018.10.001" @default.
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