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Valence Bond Theory

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...

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Updated: Jul 10, 2026

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Published on: May 23, 2018

Density functional theory study of small vanadium oxide clusters.

Elena Jakubikova¹, Anthony K Rappé, Elliot R Bernstein

¹Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523-1872, USA.

The Journal of Physical Chemistry. A

|November 17, 2007

Summary

This study investigates neutral vanadium oxide clusters using density functional theory. Cyclic and cage-like structures are favored, with VO2, V2O5, V3O7, and V4O10 being the most stable under oxygen-rich conditions.

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Stable Aqueous Suspensions of Manganese Ferrite Clusters with Tunable Nanoscale Dimension and Composition

Stable Aqueous Suspensions of Manganese Ferrite Clusters with Tunable Nanoscale Dimension and Composition

Published on: February 5, 2022

Area of Science:

Computational Chemistry
Materials Science
Inorganic Chemistry

Background:

Vanadium oxide clusters are crucial in catalysis and materials science.
Understanding their gas-phase structure and stability is essential for predicting bulk properties.
Previous experimental studies provide limited structural data for neutral clusters.

Purpose of the Study:

To determine the preferred structures and stability of small neutral vanadium oxide clusters (VOy, V2Oy, V3Oy, V4Oy).
To investigate the influence of cluster size and oxygen content on stability.
To predict the most stable neutral vanadium oxide clusters under oxygen-rich gas-phase conditions.

Main Methods:

Density Functional Theory (DFT) calculations.
Utilizing the BPW91/LANL2DZ level of theory.
Calculating enthalpies of growth and fragmentation reactions for stability analysis.

Main Results:

Lowest energy isomers exhibit cyclic and cage-like structures.
Oxygen-oxygen bonds are observed in oxygen-rich clusters.
VO2, V2O5, V3O7, and V4O10 are identified as the most stable neutral clusters.
Spin states correlate with the number of vanadium atoms (odd vs. even).

Conclusions:

DFT accurately predicts structures and stability of neutral vanadium oxide clusters.
Cyclic/cage structures and O-O bonds are key features of stable clusters.
The findings align with and enhance existing experimental gas-phase data.