B36纳米团簇检测卤化氰的DFT研究

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2021-03-01 DOI:10.22036/PCR.2020.246898.1827

Neda Tayebi, F. Shojaie

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引用次数: 0

摘要

利用密度泛函理论（DFT）研究了卤化氰气体（CNX）在B36纳米团簇表面的吸附。结果表明，CNX分子的N头与B36纳米簇发生了强烈的相互作用，B36纳米团簇边缘的吸附位点比其他位点更具反应性。通过分子轨道（HOMO和LUMO）、拓扑分析、全局反应性参数、态密度、键长和键序分析，计算了CNX和B36纳米团簇的相互作用性质和结合性质。计算表明，在CNX分子存在的情况下，B36纳米团簇的电导率显著提高。这些结果表明B36纳米团簇可以用于设计CNX传感器。

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Detection of Cyanogen Halides by B36 Nanocluster: DFT Study

The adsorption of cyanogen halide gases (CNX) onto the surface of B36 nanocluster was investigated using density functional theory (DFT). The results show the N-head of CNX molecules interact strongly with the B36 nanocluster and adsorption sites on the edge of B36 nanocluster are more reactive than other sites. The nature of the interaction and binding properties of CNX and B36 nanocluster are calculated by molecular orbitals (HOMO and LUMO), topological analysis, global reactivity parameters, density of states, analysis of bond length and bond order. The calculations showed that the electrical conductivity of B36 nanocluster significantly increases in the presence of CNX molecules. These results suggest that the B36 nanocluster may be used in designing CNX sensors.

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

期刊介绍： The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.