Rollmann, Georg; Gruner, Markus; Hucht, Alfred; Meyer, Ralf; Entel, Peter; Tiago, Murilo L.; Chelikowsky, James R.:
Shellwise Mackay Transformation in Iron Nanoclusters
In: Physical Review Letters, Band 99 (2007), Artikel 083402
2007Artikel/Aufsatz in Zeitschrift
Physik (inkl. Astronomie)
thp
Damit verbunden: 1 Publikation(en)
Titel in Englisch:
Shellwise Mackay Transformation in Iron Nanoclusters
Autor*in:
Rollmann, Georg;Gruner, MarkusUDE
GND
128899808
LSF ID
10281
ORCID
0000-0002-2306-1258ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
;
Hucht, AlfredUDE
LSF ID
2867
ORCID
0000-0002-9276-0159ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
;
Meyer, RalfUDE
LSF ID
13388
Sonstiges
der Hochschule zugeordnete*r Autor*in
;
Entel, PeterUDE
LSF ID
1127
Sonstiges
der Hochschule zugeordnete*r Autor*in
;
Tiago, Murilo L.;Chelikowsky, James R.
Erscheinungsjahr:
2007
Sprache des Textes:
Englisch

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.