Density functional study on the evolution of superhalogen properties in VO_n (n = 1–5) species

Article type: Research Article

Authors: Shukla, Dharmesh Vikram | Srivastava, Ambrish Kumar | Misra, Neeraj^{; *}

Affiliations: Department of Physics, University of Lucknow, Lucknow, India

Correspondence: [*] Corresponding author. Neeraj Misra, Department of Physics, University of Lucknow, Lucknow-226007, India. E-mail: [email protected].

Abstract: We perform density functional calculations on the ground state geometries of VOn (n = 1–5) complexes and analyze their stability against dissociation to O atom and O2 molecule in neutral as well as anionic forms. It is shown that a V binds with four O atoms stably such that the maximum possible oxidation state of V can be as high as +7. The electron affinity of VOn suggests that these species behave as superhalogen for n≥3, which become as large as 4.52 eV for n = 5. The interaction of VOn superhalogen with appropriate alkali metal is stronger than traditional alkali halides. This is exemplified by formation of stable NaVO3 complex compound by interacting alkali Na atom with VO3 superhalogen. This finding demonstrates that VOn superhalogens form a new class of salt,which is relatively more stable than NaCl molecule.

Keywords: Superhalogen, stability, electron affinity, complex compounds, DFT

DOI: 10.3233/MGC-170232

Journal: Main Group Chemistry, vol. 16, no. 2, pp. 141-150, 2017