TY - JOUR
T1 - Stable structural and magnetic isomers of small transition-metal clusters from the Ni group: An ab initio density-functional study
AU - Futschek, Tanja
AU - Hafner, Juergen
AU - Marsman, Martijn
N1 - DOI: 10.1088/0953-8984/18/42/016
Coden: JCOME
Art-Nr: 016
Affiliations: Institut für Materialphysik, Center for Computational Materials Science, Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria
Adressen: Futschek, T.; Institut für Materialphysik; Center for Computational Materials Science; Universität Wien; Sensengasse 8/12 A-1090 Wien, Austria
Source-File: Phys070307scopus.csv
Import aus Scopus: 2-s2.0-33750580295
Importdatum: 09.03.2007 16:10:13
22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter)
22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)
PY - 2006
Y1 - 2006
N2 - We present ab initio density-functional studies of structural and magnetic isomers of NiN and PtN clusters with up to 13 atoms. Our investigations are based on fixed-moment calculations within a spin-polarized generalized gradient approximation and on static as well as dynamical optimizations of the cluster-structure, using quantum-mechanical many-body forces calculated via the Hellmann-Feynman theorem. Together with our earlier paper on PdN clusters (Futschek et al 2005 J.Phys.:Condens.Matter 17 5927-63) the present work completes a comprehensive investigation of small clusters formed by metals of the Pt group of the periodic table. We discuss the trends in structure, binding energy and magnetic moments as a function of cluster size and through the 3d-4d-5d series. We demonstrate that the transition from the more localized 3d to the more extended 5d orbitals influences not only the magnetic ground state, but also the geometric structure of the clusters. The difference is most pronounced for the largest clusters in this series (N = 11,12,13) where the Ni clusters adopt a polytetrahedral arrangement converging to the Ni13 icosahedron, whereas the structures of Pd clusters and Pt clusters are based on octahedral motifs closely resembling fragments of the face-centred cubic structure of the bulk metals. Œ IOP Publishing Ltd.
AB - We present ab initio density-functional studies of structural and magnetic isomers of NiN and PtN clusters with up to 13 atoms. Our investigations are based on fixed-moment calculations within a spin-polarized generalized gradient approximation and on static as well as dynamical optimizations of the cluster-structure, using quantum-mechanical many-body forces calculated via the Hellmann-Feynman theorem. Together with our earlier paper on PdN clusters (Futschek et al 2005 J.Phys.:Condens.Matter 17 5927-63) the present work completes a comprehensive investigation of small clusters formed by metals of the Pt group of the periodic table. We discuss the trends in structure, binding energy and magnetic moments as a function of cluster size and through the 3d-4d-5d series. We demonstrate that the transition from the more localized 3d to the more extended 5d orbitals influences not only the magnetic ground state, but also the geometric structure of the clusters. The difference is most pronounced for the largest clusters in this series (N = 11,12,13) where the Ni clusters adopt a polytetrahedral arrangement converging to the Ni13 icosahedron, whereas the structures of Pd clusters and Pt clusters are based on octahedral motifs closely resembling fragments of the face-centred cubic structure of the bulk metals. Œ IOP Publishing Ltd.
U2 - 10.1088/0953-8984/18/42/016
DO - 10.1088/0953-8984/18/42/016
M3 - Article
SN - 0953-8984
VL - 18
SP - 9703
EP - 9748
JO - Journal of Physics: Condensed Matter
JF - Journal of Physics: Condensed Matter
IS - 42
ER -