title: Shellwise Mackay transformation in iron nanoclusters.
abstract: Structure and magnetism of iron clusters with up to 641 atoms have been investigated by means of density functional theory calculations including full geometric optimizations. Body-centered cubic (bcc) isomers are found to be lowest in energy when the clusters contain more than about 100 atoms. In addition, another stable conformation has been identified for magic-number clusters, which lies well within the range of thermal energies as compared to the bcc isomers. Its structure is characterized by a close-packed particle core and an icosahedral surface, while intermediate shells are partially transformed along the Mackay path between icosahedral and cuboctahedral geometry. The gradual transformation results in a favorable bcc environment for the subsurface atoms. For Fe55, the shellwise Mackay-transformed morphology is a promising candidate for the ground state.
authors.affiliation: Physics Department, University of Duisburg-Essen, 47048, Duisburg, Germany.
authors.forename: Georg
authors.initials: G
authors.lastname: Rollmann
authors.forename: Markus E
authors.initials: ME
authors.lastname: Gruner
authors.forename: Alfred
authors.initials: A
authors.lastname: Hucht
authors.forename: Ralf
authors.initials: R
authors.lastname: Meyer
authors.forename: Peter
authors.initials: P
authors.lastname: Entel
authors.forename: Murilo L
authors.initials: ML
authors.lastname: Tiago
authors.forename: James R
authors.initials: JR
authors.lastname: Chelikowsky
mesh_terms: D007501:Iron; D008968:Molecular Conformation; D015394:Molecular Structure
chemical_list: D007501:Iron