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首页> 外文期刊>Journal of Molecular Liquids >Theoretical studies on the potentials of some nanocages (Al12N12, Al12P12, B12N12, Be12O12, C12Si12, Mg12O12 and C-24) on the detection and adsorption of Tabun molecule: DFT and TD-DFT study
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Theoretical studies on the potentials of some nanocages (Al12N12, Al12P12, B12N12, Be12O12, C12Si12, Mg12O12 and C-24) on the detection and adsorption of Tabun molecule: DFT and TD-DFT study

机译：关于一些纳米病毒（Al12N12，Al12P12，B12N12，BE12O12，C12SI12，Mg12O12和C-24）的理论研究关于Tabun分子的检测和吸附：DFT和TD-DFT研究

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In the present study, the adsorption of tabun molecule on some important nanocages such as Al12N12, Al12P12, B12N12, Be12O12, C12Si12, Mg12O12 and C-24 was studied theoretically in details. The calculated adsorption energies (E-ads) showed that the Mg12O12 has the highest value of Eads without any chemical change in the structure of tabun while, the Al12N12 has an advantage compared to Mg12O12 which is the destruction of tabun on its surface. The atoms of tabun responsible for the interaction with nanocages were determined. It was found that the O tom of P=0 bond of tabun interacts with the Al, Be, B, Si and C atoms. The quantum theory of atoms in molecule (QTAIM) was used to determine the nature of the interaction between the tabun and selected nanocages. It was found that the nature of the interaction changes from the van der Waals to nearly covalent The potential of the nanocages for sensing the tabun was investigated by calculating both the UV absorption spectra of complexes and their density of states (DOS). The calculations showed that the Al12P12, Be12O12, B12N12 and C-24 have potential as good sensor for tabun. (C) 2018 Elsevier B.V. All rights reserved.
机译：在本研究中，理论上，在理论上详细地研究了在一些重要的纳米中的一些重要纳米病毒，例如Al12N12，Al12P12，B12N12，Be12O12，C12Si12，Mg12O12和C-24的吸附。计算的吸附能量（E-ADS）显示Mg12O12具有突出结构的结构而没有任何化学变化的EAD的最高值，而Al12N12与Mg12O12相比具有该表面的破坏，其表面上的禁忌迹象。确定负责与纳米病相互作用的Tabun原子。结果发现，塔弓的of of tabun与Al相互作用，B是，B，Si和C原子相互作用。分子中的量子原子理论（qtaim）用于确定塔吞和所选纳米分子之间的相互作用的性质。结果发现，通过计算复合物的UV吸收光谱及其状态（DOS）的UV吸收光谱，研究了从VAN DAR WALS的相互作用变化到几乎共价用于感测Tabun的潜力。计算表明，Al12P12，Be12O12，B12N12和C-24具有塔Tabun的良好传感器。 （c）2018年elestvier b.v.保留所有权利。

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