title: Selective detection of cyanogen halides by BN nanocluster: a DFT study.
abstract: The electronic sensitivity and adsorption behavior toward cyanogen halides (X-CN; X = F, Cl, and Br) of a B12N12nanocluster were investigated by means of density functional theory calculations. The X-head of these molecules was predicted to interact weakly with the BN cluster because of the positive σ-hole on the electronic potential surface of halogens. The X-CN molecules interact somewhat strongly with the boron atoms of the cluster via the N-head, which is accompanied by a large charge transfer from the X-CN to the cluster. The change in enthalpy upon the adsorption process (at room temperature and 1 atm) is about -19.2, -23.4, and -30.5 kJ mol-1for X = F, Cl, and Br, respectively. The LUMO level of the BN cluster is largely stabilized after the adsorption process, and the HOMO-LUMO gap is significantly decreased. Thus, the electrical conductivity of the cluster is increased, and an electrical signal is generated that can help to detect these molecules. By increasing the atomic number of X, the signal will increase, which makes the sensor selective for cyanogen halides. Also, it was indicated that the B12N12nanocluster benefits from a short recovery time as a sensor.
authors.affiliation: Department of Chemistry, Payame Noor University, Tehran, Iran. vessally@yahoo.com.
authors.forename: E
authors.initials: E
authors.lastname: Vessally
authors.affiliation: Department of Chemistry, Payame Noor University, Tehran, Iran.
authors.forename: F
authors.initials: F
authors.lastname: Behmagham
authors.affiliation: Department of Chemistry, Payame Noor University, Tehran, Iran.
authors.forename: B
authors.initials: B
authors.lastname: Massuomi
authors.affiliation: Department of Engineering Science, College of Engineering, University of Tehran, PO Box 11365-4563, Tehran, Iran.
authors.forename: A
authors.initials: A
authors.lastname: Hosseinian
authors.affiliation: Department of Chemistry, Payame Noor University, Tehran, Iran. kamellia.nejati@gmail.com.
authors.forename: K
authors.initials: K
authors.lastname: Nejati
mesh_terms: D000327:Adsorption; D001896:Boron Compounds / Q000737:chemistry*; D003486:Cyanides / Q000032:analysis* / Q000737:chemistry; D003488:Cyanogen Bromide / Q000032:analysis* / Q000737:chemistry; D005459:Fluorides / Q000032:analysis* / Q000737:chemistry; D008956:Models, Chemical; D049329:Nanostructures / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D001896:Boron Compounds; D003486:Cyanides; C000628222:cyanogen fluoride; C014430:cyanogen chloride; D003488:Cyanogen Bromide; D005459:Fluorides
keywords: Boron nitride; DFT; Electronic properties; Gas sensor; Nanostructure