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Investigation on probing explosive nitroaromatic compound vapors using graphyne nanosheet: a first-principle study

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Abstract

We studied the geometric stability of pristine graphyne nanosheet (Gpn-NS) and electronic properties for the possible use of graphyne sheet for the chemical sensor. The center of attention of the work is to probe the nitroaromatic compounds (NACs) at the earlier stage of chemical explosion using Gpn-nanosheet material. The geometric stability of pristine Gpn base material is entrenched with the formation energy and also verified with phonon band structure. The interaction of different NACs such as hexanitrostilbene, M-dinitrobenzene, picric acid, and 2,4,6-trinitrotoluene on Gpn material is studied in connection with the Bader charge transfer, average energy gap changes, adsorption energy, and band gap. Moreover, the adsorption energy of NACs on Gpn-NS varies in the order of − 0.178 to − 0.627 eV. The outcomes of the suggested work infer that Gpn-NS can be used to probe the NAC vapors.

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Funding

This work is financially supported by the Nano Mission Council (No. SR/NM/NS-1011/2017(G)), Department of Science & Technology, India.

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  1. School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613401, India

    V. Nagarajan & R. Chandiramouli

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  1. V. Nagarajan
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Correspondence to R. Chandiramouli.

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Nagarajan, V., Chandiramouli, R. Investigation on probing explosive nitroaromatic compound vapors using graphyne nanosheet: a first-principle study. Struct Chem 30, 657–667 (2019). https://doi.org/10.1007/s11224-018-1212-3

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