A Density functional theory study of the sensitivity of two-dimensional BN nanosheet to nerve agents cyclosarin and tabun

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• 作者：L. Safari^a ; E. Vessally^a ; ^{vessallyesmail@gmail.com} ; ^{vessally@yahoo.com} ; A. Bekhradnia^b ; ^{abekhradnia@mazums.ac.ir} ; ^{reza_bnia@yahoo.com} ; A. Hosseinian^c ; L. Edjlali^d
• 关键词：Tabun ; Cyclosarin ; BN nanosheet ; DFT ; Sensor
• 刊名：Thin Solid Films
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：623
• 期：Complete
• 页码：157-163
• 全文大小：1322 K
• 卷排序：623

文摘

Sensitivity of pristine, and Al-doped BN nanosheets is studied to nerve agents by DFT. A weak interaction is predicted for both GF and GA with the pristine BN sheet. Pristine BN nanosheet is not sensitive to GF and GA nerve agents. Al-doped BN sheet can be used in the GA nerve agent sensor devices.