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Selective detection of cyanogen halides by BN nanocluster: a DFT study
The electronic sensitivity and adsorption behavior toward cyanogen halides (X–CN; X = F, Cl, and Br) of a B(12)N(12) nanocluster were investigated by means of density functional theory calculations. The X-head of these molecules was predicted to interact weakly with the BN cluster because of the pos...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer Berlin Heidelberg
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5371637/ https://www.ncbi.nlm.nih.gov/pubmed/28357691 http://dx.doi.org/10.1007/s00894-017-3312-1 |