Article ID Journal Published Year Pages File Type
1553617 Superlattices and Microstructures 2014 9 Pages PDF
Abstract
DFT calculations were prepared to study the adsorption behavior and electronic properties of the pure and doping metals BN nano-cages on SCN− molecule at the B3LYP, PBE, and PW91 methods. The results express that SCN− 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 SCN−. Hence, we concluded that the Al-doped B11N12 nano-cage can be served as a reliable material for SCN− adsorption.
Related Topics
Physical Sciences and Engineering Materials Science Electronic, Optical and Magnetic Materials
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