Interatomic forces and bonding mechanisms in MgO clusters

Conference · Mon Jan 01 04:00:00 EST 1990

OSTI ID:6955593

Wright, N F; Painter, G S

We report results from a first-principles local spin density quantum mechanical study of the energetics and elastic properties of a series of magnesium-oxygen clusters of various morphologies. The role of quantum effects, e.g. covalency, in the bonding character of diatomic MgO is determined by comparison of classical and quantum restoring force curves. The dependence of binding properties on geometry and metal to oxygen ratio is determined by comparison of binding energy curves for a series of clusters. Results show that while gross features of the binding curves may be represented by simple interatomic potentials, details require the many body corrections of a full quantum treatment. 6 refs., 5 figs.

• Research Organization: Oak Ridge National Lab., TN (USA)
• Sponsoring Organization: DOE/ER
• DOE Contract Number: AC05-84OR21400
• OSTI ID: 6955593
• Report Number(s): CONF-900466-15; ON: DE90010148
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALINE EARTH METAL COMPOUNDS
BINDING ENERGY
CHALCOGENIDES
CHEMICAL BONDS
DISTANCE
ENERGY
INTERATOMIC DISTANCES
INTERATOMIC FORCES
MAGNESIUM COMPOUNDS
MAGNESIUM OXIDES
MECHANICS
OXIDES
OXYGEN COMPOUNDS
QUANTUM MECHANICS
SOLID CLUSTERS