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Probing the Structural, Electronic and Adsorptive Properties of \({{\text{V}}_{\text{n}}}{{{\text{O}}}^{-}}\boldsymbol{ }\text{(n}\) = 10–15) Clusters

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Abstract

This work presents a systematic density functional theory (DFT) study of the structural, electronic and adsorptive properties of \({{\text{V}}_{\text{n}}}{{{\text{O}}}^{-}} \text{(n}\) = 10–15) clusters. The lowest energy structures and low–lying isomers are obtained. Calculated adiabatic detachment energy (ADE), vertical detachment energy (VDE) and simulated photoelectron spectra (PES) of the lowest energy structures fit well with experiments. The ground–state \({{\text{V}}_{\text{n}}}{{{\text{O}}}^{-}} \text{(n}\) = 10–15) clusters with even n are more stable than those with odd n. Especially, \({\text{V}}_{12}{{\text{O}}}^{-}\) cluster is more stable among all clusters of different sizes. Furthermore, the natural population analysis shows that charges transfer from the parent \({\text{V}}_{\text{n}}^{-}\) to O atom.

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Acknowledgements

The project supported by the Science and Technology Plan of Quanzhou (Grant Nos. 2018C77R and 2018C078R), the Natural Science Foundation of Fujian Province of China (Grant No. 2017 J01001), the New Century Excellent Talents in Fujian Province University (Grant No. 2014FJ–NCET–ZR07), the Program for Excellent Youth in Fujian Province University (Grant No. JA13009).

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Authors and Affiliations

  1. College of Engineering, Huaqiao University, Quanzhou, 362021, China

    Qian Zhan, Hui-Fang Li & Huai-Qian Wang

  2. School of Optoelectronic Science and Engineering, University of Electronic Science and Technology of China (UESTC), Chengdu, 611731, China

    Qian Zhan

  3. College of Information Science and Engineering, Huaqiao University, Xiamen, 361021, China

    Biao Xie & Yi-Wei Fan

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  1. Qian Zhan
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Correspondence to Hui-Fang Li or Huai-Qian Wang.

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Zhan, Q., Li, HF., Xie, B. et al. Probing the Structural, Electronic and Adsorptive Properties of \({{\text{V}}_{\text{n}}}{{{\text{O}}}^{-}}\boldsymbol{ }\text{(n}\) = 10–15) Clusters. J Clust Sci 34, 1651–1658 (2023). https://doi.org/10.1007/s10876-022-02267-w

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