Hydroquinone Detection by BN Nanotube: DFT Studies
Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward hydroquinone (C6H4(OH)2) 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 hydroquinone on the pristine nanotube is a bout -7....
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Iranian Chemical Science and Technologies Association
2014-09-01
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| Series: | International Journal of New Chemistry |
| Subjects: | |
| Online Access: | http://www.ijnc.ir/article_10893_1405e20368fc7138f01cd7be2eae3c08.pdf |