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

作者：Shukla Dharmesh Vikram; Srivastava Ambrish Kumar; Misra Neeraj^*

来源：Main Group Chemistry, 2017, 16(2): 139-148.

DOI：10.3233/MGC-170232

• Superhalogen
• stability
• electron affinity
• complex compounds
• DFT

We perform density functional calculations on the ground state geometries ofVOn (n = 1-5) complexes and analyze their stability against dissociation to O atom and O-2 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.

• 出版日期2017