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Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses

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Abstract

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between acrolein (C3H4O) and fullerene nanocages, C60, in vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents, C59Si and C59Ge. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules were consistent and in favor of physical adsorption in all systems. Germanium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: C60: 5.996, C59Si: 5.309, and C59Ge: 5.188 eV at B3LYP-D3/6-311G (d) model chemistry. The sensitivity of the adsorption increased when a gas molecule interacted with doped C60, and this capability could be used to design nanosensors to detect acrolein gas.

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Acknowledgements

We would like to thank the Solid-State Theory Group at the Physics Department at the Università Degli Studi di Milano-Italy for providing computational facilities.

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Authors and Affiliations

  1. School of Chemistry, College of Science, University of Tehran, 14176, Tehran, Iran

    Mohsen Doust Mohammadi

  2. Physics Education Department, Faculty of Education, Tishk International University, Erbil, 44001, Iraq

    Hewa Y. Abdullah

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  1. Mohsen Doust Mohammadi
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  2. Hewa Y. Abdullah
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Mohsen Doust Mohammadi: investigation, writing—original draft. Hewa Y. Abdullah: conceptualization, writing—review and editing, resources, supervision.

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Correspondence to Hewa Y. Abdullah.

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Doust Mohammadi, M., Abdullah, H.Y. Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses. Struct Chem 33, 363–378 (2022). https://doi.org/10.1007/s11224-021-01847-2

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