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Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN

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Abstract

Hydrogen cyanide (HCN) adsorption on pristine and B–N doped biphenylene nanosheets was investigated by means of density functional theory calculations. According to biphenylene geometry, all distinct possible B–N substitutions were designed. Adsorption energy and electronic structure at the level of M062X/6-31 g (d,p) theory were computed for all possible geometries. Our results reveal that pristine biphenylene nanosheet is not a suitable candidate for HCN detection. Also, for B–N doping, the sensitivity of the nanosheet depends on the B–N doped configuration. One of these derivative structures shows higher sensitivity to HCN adsorption due to the greater change in electronic properties. Moreover, atoms in molecules and natural bond orbital analysis were performed to obtain more in-depth knowledge about the adsorption mechanism. The range of energy for interaction between HCN and the nanosheets belongs to physical adsorption.

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Authors and Affiliations

  1. Department of Chemistry, Tarbiat Modares University, Tehran, Iran

    Razieh Esfandiarpour, Mohammad Reza Hosseini & Nasser L. Hadipour

  2. Department of Chemistry, Urmia University, PO Box 5756151818, Urmia, Iran

    Aidin Bahrami

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  1. Razieh Esfandiarpour
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  2. Mohammad Reza Hosseini
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  3. Nasser L. Hadipour
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  4. Aidin Bahrami
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Correspondence to Aidin Bahrami.

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Esfandiarpour, R., Hosseini, M.R., Hadipour, N.L. et al. Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN. J Mol Model 25, 163 (2019). https://doi.org/10.1007/s00894-019-4048-x

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