Probing the Structural, Electronic and Adsorptive Properties of VnO-(n\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${{\text{V}}_{\text{n}}}{{{\text{O}}}^{-}}\boldsymbol{ }\text{(n}$$\end{document} = 10–15) Clusters

This work presents a systematic density functional theory (DFT) study of the structural, electronic and adsorptive properties of VnO-(n\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${{\text{V}}_{\text{n}}}{{{\text{O}}}^{-}} \text{(n}$$\end{document} = 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 VnO-(n\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${{\text{V}}_{\text{n}}}{{{\text{O}}}^{-}} \text{(n}$$\end{document} = 10–15) clusters with even n are more stable than those with odd n. Especially, V12O-\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${\text{V}}_{12}{{\text{O}}}^{-}$$\end{document} cluster is more stable among all clusters of different sizes. Furthermore, the natural population analysis shows that charges transfer from the parent Vn-\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${\text{V}}_{\text{n}}^{-}$$\end{document} to O atom.