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Adenine based molecular junction as biosensor for detection of toxic phosgene gas

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Abstract

The possibility of adsorption of toxic phosgene gas (COCl2) molecule on one of the nucleobase of DNA—adenine—has been analyzed using the first principle calculations based on density function theory. In accordance with the geometry of the nucleobase, two possible positions have been considered for effective adsorption of gas molecule. The calculations performed on adsorption energies suggest that the gas molecule is able to physisorb at both the considered positions with negligibly small values of charge transfer. The in-depth analysis of electron charge densities depicts that there is no orbital overlapping between the gas molecule and adenine. We observe a significant variation of transport properties of adenine-based molecular junction on adsorption of phosgene molecule while calculation the transport parameters at both the equilibrium as well as non-equilibrium. Also, the variation of HOMO-LUMO gap of adenine molecule on adsorption of phosgene leads to alteration of current and voltage, thus implying that adenine-based sensor can be effectively utilized to sense the presence of phosgene gas in a given environment. Small adsorption energies and recovery time suggest that the rate of desorption of phosgene is very high; thus, the proposed adenine sensor can be effectively used as a highly stable and selective reusable sensor.

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Acknowledgments

We gratefully acknowledge the “Ministry of Electronics and Information Technology,” Government of India, for initiating Visvesvaraya PhD Scheme. The authors would also like to thank Synopsys for their valuable support.

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Authors and Affiliations

  1. Department of Electronics Technology, Guru Nanak Dev University, Amritsar, India

    Rajan Vohra, Ravinder Singh Sawhney, Jupinder Kaur & Ravinder Kumar

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  1. Rajan Vohra
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  2. Ravinder Singh Sawhney
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  3. Jupinder Kaur
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  4. Ravinder Kumar
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Correspondence to Rajan Vohra.

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Vohra, R., Sawhney, R.S., Kaur, J. et al. Adenine based molecular junction as biosensor for detection of toxic phosgene gas. J Mol Model 26, 172 (2020). https://doi.org/10.1007/s00894-020-04427-z

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