Clusters of Transition Metal Atoms.
Abstract
The problem addressed in the work supported was to develop a method for accurate all electron self consistent calculations of the electronic structure of small clusters of transition metal atoms on the basis of local spin density functional theory and using a basis of symmetrized combinations of Gaussian orbitals. Our intention was to use the clusters to study the effects of small concentrations of foreign atoms in transition metal hosts (example: carbon in iron), because calculations for clusters could be made self consistent to an extent not normally possible for impurities in bulk solids. Subsequently, experimental observations of the properties of iron clusters by research groups at the Exxon laboratories and elsewhere have stimulated us to consider free clusters in more detail. (Author).
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1985
- Accession Number
- ADA153126
Entities
People
- J. Callaway
Organizations
- Louisiana State University