Theoretical investigations of the electronic properties of vandium oxides. 1. Pseudopotential periodic Hartree-Fock study of V[sub 2]O[sub 5] crystal lattice

Journal Article · Sat May 01 00:00:00 EDT 1993 · Chemistry of Materials; (United States)

DOI:https://doi.org/10.1021/cm00029a011· OSTI ID:5986671

Kempf, J Y; Silvi, B; Dietrich, A; Catlow, C R.A.; Maigret, B

A series of pseudopotential periodic Hartree-Fock calculations has been performed on a V[sub 2]O[sub 5] crystal. The optimized V-O bond lengths and stretching force constants are found to be in good agreement with experiment. The band structure and density of states are reported, and in contrast with tight-binding calculations there is no gap in the valence band. From the projected density of state it is shown that the V atom d orbitals play an important role in the bonding and therefore that this oxide is partially ionic. Three types of V-O bonds are recognized in this structure: The mainly covalent vanadyl bond, the ionic bond connecting the central vanadium to the chain oxygen, and the electrostatic-van der Waals bond which ensures the stacking of the layers. 29 refs., 9 figs., 3 tabs.

• OSTI ID: 5986671
• Journal Information: Chemistry of Materials; (United States), Vol. 5:5; ISSN 0897-4756
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
VANADIUM OXIDES
ELECTRONIC STRUCTURE
BAND THEORY
BOND LENGTHS
BONDING
CRYSTAL STRUCTURE
ELECTRON DENSITY
HARTREE-FOCK METHOD
LAYERS
MATHEMATICAL MODELS
MOLECULAR STRUCTURE
VALENCE
VAN DER WAALS FORCES
CALCULATION METHODS
CHALCOGENIDES
DIMENSIONS
FABRICATION
JOINING
LENGTH
OXIDES
OXYGEN COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
VANADIUM COMPOUNDS
360204* - Ceramics
Cermets
& Refractories- Physical Properties