Density functional based calculations for Fen (n⩽32) |
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| Institution: | 1. Department Physik, Fakultät für Naturwissenschaften, Universität Paderborn, 33095 Paderborn, Germany;2. Institut für Physikalische Chemie und Elektrochemie, Technische Universität Dresden, 01062 Dresden, Germany;1. Sasol Technology R&D (Pty) Ltd., P.O. Box 1, Sasolburg 1947, South Africa;2. Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands;1. College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China;2. Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang 471023, China;3. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China;1. Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia;2. ICTM, University of Belgrade, Njegoševa 12, 11000 Belgrade, Serbia |
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| Abstract: | We investigate magnetic and structural properties of iron clusters up to Fe32, well extending into the size range accessible by experiment. A density-functional based tight-binding scheme fully incorporating the effects of spin polarisation and charge transfer in a self-consistent manner has been used. The potential hypersurfaces have been scanned by an unconstrained search using a genetic algorithm. Results for smaller clusters up to Fe17 are validated against more sophisticated density functional theory calculations. Our magnetic moment data show a strong change around Fe13 being unique in this size range. For the larger cluster sizes a smooth decrease of the clusters average spin magnetic moments is found in good agreement with experimental data. |
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