Accession Number : ADA191265

Title :   Clusters of Transition Metal Atoms.

Descriptive Note : Final rept. 20 Dec 84-31 Jan 88,

Corporate Author : LOUISIANA STATE UNIV BATON ROUGE

Personal Author(s) : Gallaway, J

PDF Url : ADA191265

Report Date : Jan 1988

Pagination or Media Count : 13

Abstract : The primary objective of developing improved techniques for calculating the electronic structure of clusters on the basis of density functional theory was accomplished. The methods are the most accurate presently available. The most important topic which is not yet treated satisfactorily in our approach or in any of the competing methods is that of embedding the cluster, i.e., treating its environment properly. New results were obtained for several interesting systems. Keywords: Transition metal atoms, Atomic clusters, Electronic structure, Transition elements, Density functional theory, Iron clusters, Nickel clusters.

Descriptors :   *ATOMS, *CLUSTERING, *NICKEL, *TRANSITION METALS, DENSITY, ELECTRONICS, EMBEDDING, IRON, THEORY

Subject Categories : Inorganic Chemistry
      Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE