Adsorption of Phosphine on a BN Nanosurface
Electrical sensitivity of a Boron Nitride Nano Sheet (BNNS) to phosphine (PH3) molecule is studied using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) level of theory. The adsorption energy (Ead) of phosphine on the surface of the pristine Nanosheet is about -678.96×1019eV. Pris...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR
2018-02-01
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| Series: | Iranian Journal of Chemistry & Chemical Engineering |
| Subjects: | |
| Online Access: | http://www.ijcce.ac.ir/article_26372_07cd9d7cbd9daad90e3022b5882405d9.pdf |