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First-principle calculations on the structures and electronic properties of the CO-adsorbed (SnO2)2 clusters

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Abstract

To clear the adsorption site of CO on the surface of the nanosized SnO2 film, the structures, stability, and electronic characteristics of the CO-adsorbed (SnO2)2 clusters have been investigated by using PW91 functional. The more stable configurations of these CO(SnO2)2 clusters derive from CO are adsorbed on the lower energy excited-state (SnO2)2 clusters rather than on the ground-state (SnO2)2 clusters. The calculated adsorption energies for CO on the lower energy excite-state (SnO2)2 clusters are up to 1.363–1.454 eV which is transferred from physical adsorption to chemical adsorptions. CO adsorption increases the kinetic stability and decreases the conductivity of the lower energy excited-states (SnO2)2 clusters.

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Funding

This study was financially supported by the Key Fund Project of the National Science Foundation, People’s Republic of China (Grant No. 51634004), the Doctoral Scientific Research Foundation of Liaoning Province (Grant No. 20180551213), Key Laboratory of Chemical Metallurgy Engineering Liaoning Province, University of Science and Technology LiaoNing (Grant No. USTLKFSY201711), and the Fund Project of University of Science and Technology LiaoNing (Grant No. 2017YY02).

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  1. School of Chemistry and Life Science, Anshan Normal University, Anshan, 114007, People’s Republic of China

    Zhen Zhao

  2. School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan, 114051, People’s Republic of China

    Zhi Li

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  1. Zhen Zhao
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Correspondence to Zhen Zhao.

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Zhao, Z., Li, Z. First-principle calculations on the structures and electronic properties of the CO-adsorbed (SnO2)2 clusters. Struct Chem 31, 1861–1867 (2020). https://doi.org/10.1007/s11224-020-01554-4

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