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Study of Alcohol and Aldehydes Interaction on the Surface of Silicane Nanosheet: Application of Density Functional Theory

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Abstract

The electronic properties of silicane and adsorption behavior of two distinct aldehyde and three various alcohol vapors on silicane nanosheet are investigated using density functional theory method. The present work gives the insight on possible applications of silicane nanosheet as a chemical nanosensor. The density of states spectrum provides vision on the electronic properties of silicane nanosheet. The variation in the band gap confirms the possible use of monolayer silicane for the detection of volatile organic compounds. The adsorption properties of aldehyde and alcohol vapors on silicane nanosheet are studied in terms of adsorption energy, Mulliken charge transfer, HOMO–LUMO gap and average energy gap variation. The most favorable adsorption sites of aldehyde and alcohol molecules on silicane nanosheet are studied at an atomistic level. The adsorption of alcohol molecules on silicane nanosheet is found to be more favorable than aldehyde molecules. The findings suggest that the monolayer silicane nanosheet can be used to detect the presence of alcohol vapors in the environment.

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Authors and Affiliations

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

    V. Nagarajan & R. Chandiramouli

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  1. V. Nagarajan
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  2. R. Chandiramouli
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Correspondence to R. Chandiramouli.

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Nagarajan, V., Chandiramouli, R. Study of Alcohol and Aldehydes Interaction on the Surface of Silicane Nanosheet: Application of Density Functional Theory. J Inorg Organomet Polym 27, 1307–1316 (2017). https://doi.org/10.1007/s10904-017-0583-z

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  • DOI: https://doi.org/10.1007/s10904-017-0583-z

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