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Carbon monoxide interactions with pure and doped B₁₁XN₁₂ (X = Mg, Ge, Ga) nano-clusters: a theoretical study

Soltani, A. and Javan, M.B. (2015) Carbon monoxide interactions with pure and doped B₁₁XN₁₂ (X = Mg, Ge, Ga) nano-clusters: a theoretical study. RSC Advances, 5 (110). pp. 90621-90631.

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Abstract

The goal of this investigation was to study a novel sensor for detecting the toxic gas compounds of CO using B₁₁XN₁₂ (X = Ge, Mg, and Ga) nano-clusters in terms of its energetic, geometric, and electronic structure using DFT calculations by the PBE-D method. The reaction of CO gas with these doping atoms results in a weak interaction and an elongation of X-N bond of B₁₁XN₁₂ nano-clusters. After the adsorption of CO gas over the doped positions of B₁₁XN₁₂ nano-cluster, the conductivity of the adsorbent and the atomic charges in some of the nearby B and N atoms around X atoms were dramatically enhanced. These calculations represent the capabilities of the B₁₁XN₁₂ nano-clusters in designing novel materials based on B₁₁XN₁₂ for potential applications in gas sensing. © The Royal Society of Chemistry.

Item Type: Article
Additional Information: cited By 3
Uncontrolled Keywords: Atoms; Carbon; Carbon monoxide; Electronic structure; Gallium alloys; Gas adsorption; Germanium; Nanosensors, Atomic charge; DFT calculation; Doping atoms; Gas sensing; Novel materials; Theoretical study; Toxic gas; Weak interactions, Nanoclusters
Subjects: مقالات نمایه شده محققین دانشگاه در سایت ,Web of Science ,Scopus
Divisions: UNSPECIFIED
Depositing User: GOUMS
Date Deposited: 14 Jan 2017 10:56
Last Modified: 14 Jan 2017 11:06
URI: http://eprints.goums.ac.ir/id/eprint/4854

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