Influence of the adsorption of toxic agents on the optical and electronic properties of B12N12 fullerene in the presence and absence of an external electric field
Alireza Soltani,Mohammad Ramezanitaghartapeh,Masoud Bezi Javan,Mohammad T. Baei,Andrew Ng Kay Lup,Peter J. Mahon,Mehrdad Aghaei
出处
期刊：New Journal of Chemistry [Royal Society of Chemistry] 日期：2020-01-01卷期号：44 (34): 14513-14528被引量：19
标识
DOI：10.1039/d0nj01868f
摘要
The interaction energies and optoelectronic properties of sarin (SF) and chlorosarin (SC) on the B12N12 with and without the presence of an electric field have been studied using density functional theory (DFT) calculations.
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