Ethyl benzene detection by BN nanotube: DFT studies
Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethyl benzene (C8H10) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was found that the adsorption energy (Ead) of ethyl benzene on the pristine nanotubes is about −11.42...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2017-01-01
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| Series: | Journal of Saudi Chemical Society |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1319610313000975 |