{"title":"Detection of Cyanogen Halides by B36 Nanocluster: DFT Study","authors":"Neda Tayebi, F. Shojaie","doi":"10.22036/PCR.2020.246898.1827","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"107-121"},"PeriodicalIF":1.4000,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Research","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.22036/PCR.2020.246898.1827","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
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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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.
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