| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1553617 | Superlattices and Microstructures | 2014 | 9 Pages |
Abstract
DFT calculations were prepared to study the adsorption behavior and electronic properties of the pure and doping metals BN nano-cages on SCNâ molecule at the B3LYP, PBE, and PW91 methods. The results express that SCNâ adsorption upon the B atom of B12N12 is stronger than that of isolated B16N16 nano-cage by considering various basis sets. Our calculations reveal that the aluminum doping can significantly improve both the adsorption energy and electronic properties of B11N12 nano-cage to SCNâ. Hence, we concluded that the Al-doped B11N12 nano-cage can be served as a reliable material for SCNâ adsorption.
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Authors
Alireza Soltani, Mohammad T. Baei, E. Tazikeh Lemeski, Amin Allah Pahlevani,