Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2011-06-06
Phys. Rev. B, 84, 075429 (2011)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
10 pages, 9 figures, work has been accepted in Phys. Rev. B (2011)
Scientific paper
10.1103/PhysRevB.84.075429
Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with hexagonal closed packed stacking and more compact structure of icosahedral symmetry. We find that the Co clusters show an unusual stability in hexagonal symmetry compared to the small clusters of other members which are found to stabilize in icosahedral symmetry based structure. Our study reveals that this is driven by the interplay between the magnetic energy gain and the gain in covalency through $s$-$d$ hybridization effect. Although we have focused our study primarily on clusters of size 19 atoms, we find that this behavior to be general for clusters having sizes between 15 and 20.
Datta Soumendu
Kabir Mukul
Saha-Dasgupta Tanusri
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