Theoretical Study of the Structures and Stabilities of Iron Clusters
Nicholas A. Besley, Roy L. Johnston, Anthony J. Stace and Julia Uppenbrink
School of Chemistry and Molecular Sciences, University of Sussex,
Falmer, Brighton BN1 9QJ, United Kingdom.
Article: Journal of Molecular Structure (THEOCHEM)
1995, 341, 75-90.
Abstract
An empirical many-body potential energy function, derived previously by fitting data for two allotropes of iron
(bcc and fcc), has been applied to the study of the structures and relative stabilities of iron clusters with up to
671 atoms. For small clusters, growth is predicted to occur via the fusion of tetrahedral units, leading eventually to
icosahedral clusters. A subset of larger clusters, with high symmetries and shell structures (so called Geometric Shell
Magic Number Clusters) was studied and the stability order icosahedral > rhombic dodecahedral (bcc) > decahedral >
cuboctahedral (fcc) established in the nuclearity range studied, though crossover of stability between icosahedral and
(bulk-like) bcc structures is predicted to occur at around 2000 atoms.
Postscript Files