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...

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Detalles Bibliográficos
Autores principales: Kumar, Anjan, Sayyed, M. I., Sabugaa, Michael M., Al-Bahrani, Mohammed, Sharma, Shilpa, Saadh, Mohamed J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10123491/
https://www.ncbi.nlm.nih.gov/pubmed/37101948
http://dx.doi.org/10.1039/d3ra01231j

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