Ethyl Acetylene Adsorption on the Surface of a BN Nanotube: A Computational Study
Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethyl acetylene (C<sub>4</sub>H<sub>6</sub>) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (E<...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Iranian Chemical Science and Technologies Association
2014-04-01
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| Series: | International Journal of New Chemistry |
| Subjects: | |
| Online Access: | http://www.ijnc.ir/article_9703_e3bf357e648c3f2b790b2d13a7dc435f.pdf |