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A DFT study on effective detection of ClCN gas by functionalized, decorated, and doped nanocone strategies
Density Functional Theory (DFT) was employed to investigate the interaction between cyanogen chloride (ClCN) and the surface of a carbon nanocone (CNC). The findings of this research revealed that pristine CNC is not an ideal material to detect ClCN gas due to its minimal alterations in electronic p...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10123491/ https://www.ncbi.nlm.nih.gov/pubmed/37101948 http://dx.doi.org/10.1039/d3ra01231j |