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Explosive vapor detection using novel graphdiyne nanoribbons—a first-principles investigation

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Abstract

We investigated the capability of graphdiyne nanoribbon (GdNR) to detect the existence of explosive vapors like hexogen or cyclonite, hexamethylene triperoxide diamine (HMTD), and 2,4,6-trinitrotoluene (TNT) using ATK-VNL package. In order to determine the sensing response of GdNR towards these explosive vapors, the geometric firmness of the material is first verified with the assistance of cohesive energy. Then, electronic characteristics like the projected density of states (PDOS) spectrum, band structure, and electron density are examined for both isolated and explosive vapor adsorbed GdNR. Further, adsorption attributes like average energy gap variation, enthalpy adsorption, adsorption energy, and Bader charge transfer are explored for explosive vapor adsorbed GdNR. Moreover, there is a need for rapid detection of explosive vapors using solid-state chemical sensors. The scrutinization of these attributes affirms the employment of GdNR as a chief material in a chemical nanosensor to perceive the availability of the mentioned explosive vapors.

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Funding

The authors wish to express their sincere thanks to Nano Mission Council (No.SR/NM/NS-1011/2017(G)) Department of Science & Technology, India for financial support.

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  1. School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India

    R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli

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  1. R. Bhuvaneswari
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Correspondence to R. Chandiramouli.

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Bhuvaneswari, R., Nagarajan, V. & Chandiramouli, R. Explosive vapor detection using novel graphdiyne nanoribbons—a first-principles investigation. Struct Chem 31, 709–717 (2020). https://doi.org/10.1007/s11224-019-01456-0

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