Publication

Oxygen K-edge in vanadium oxides: Simulations and experiments

2002
Journal Articles

Abstract

Band-structure (BS) calculations of the density of states (DOS) using the full potential augmented plane waves code WIEN97 were performed on the four single-valence vanadium oxides VO, V2O3, VO2 and V2O5. The DOS are discussed with respect to the distortions of the VO6 octahedra, the oxidation states of vanadium and the orbital hybridisations of oxygen atoms. The simulated oxygen K-edge fine structures (ELNES) calculated with the TELNES program were compared with experimental results obtained by electron energy-loss spectrometry (EELS), showing good agreement. We show that changes in the fine structures of the investigated vanadium oxides mainly result from changes in the O-p DOS and not from the shift of the DOS according to a rigid band model.

Official source

https://infoscience.epfl.ch/entities/publication/a99566e7-12ce-4c56-97dd-8f87a8e09485

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2002
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/a99566e7-12ce-4c56-97dd-8f87a8e09485

About this result

Related concepts (32)

Transition metal

In chemistry, a transition metal (or transition element) is a chemical element in the d-block of the periodic table (groups 3 to 12), though the elements of group 12 (and less often group 3) are sometimes excluded. The lanthanide and actinide elements (the f-block) are called inner transition metals and are sometimes considered to be transition metals as well. Since they are metals, they are lustrous and have good electrical and thermal conductivity.

Orbital hybridisation

In chemistry, orbital hybridisation (or hybridization) is the concept of mixing atomic orbitals to form new hybrid orbitals (with different energies, shapes, etc., than the component atomic orbitals) suitable for the pairing of electrons to form chemical bonds in valence bond theory. For example, in a carbon atom which forms four single bonds the valence-shell s orbital combines with three valence-shell p orbitals to form four equivalent sp3 mixtures in a tetrahedral arrangement around the carbon to bond to four different atoms.

Oxidation state

In chemistry, the oxidation state, or oxidation number, is the hypothetical charge of an atom if all of its bonds to other atoms were fully ionic. It describes the degree of oxidation (loss of electrons) of an atom in a chemical compound. Conceptually, the oxidation state may be positive, negative or zero. While fully ionic bonds are not found in nature, many bonds exhibit strong ionicity, making oxidation state a useful predictor of charge. The oxidation state of an atom does not represent the "real" charge on that atom, or any other actual atomic property.

Related publications (2)

Oxygen K-edge in vanadium oxides: Simulations and experiments

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