Ideh Heidari, Sandip De, S. M. Ghazi, Stefan Goedecker, and D. G. Kanhere
Department of Chemistry, University of Pune, Ganeshkhind, Pune 411 007, India
Department of Physics and Center for Modeling and Simulation, University of Pune, Ganeshkhind, Pune 411 007, India
Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India
Department of Physics, Universitat Basel, Klingelbergstr. 82, 4056 Basel, Switzerland

J. Phys. Chem. A, 2011, 115 (44), pp 12307–12314
DOI: 10.1021/jp204442e

URL: http://pubs.acs.org/doi/abs/10.1021/jp204442e

Publication Date (Web): September 21, 2011
Copyright © 2011 American Chemical Society

Abstract. Using the minima hopping global geometry optimization method on density functional potential energy surface, we have studied the structural and electronic properties of magnesium clusters for a size range of MgN where N = 10–56. Our exhaustive search reveals that most of our global minima are nonsymmetric in the size range above N = 20. We elucidate the evolutionary trend of the entire series and present more details about the peculiar growth of the clusters. For N > 20, it is possible to divide the cluster into two regions: the core region and the surface region. It turns out that the growth follows a peculiar cyclic pattern where the core and surface grow alternatively. The surface energy, as a function of number of atoms shows a clear signature as the number of atoms in the core increases by one. We have also carried out stability analysis and the stable sizes(magic numbers) agree very well with the experimental magic numbers reported by Diederich [ J. Chem. Phys. 2011, 134, 124302]. We point out the similarities and differences between our results and sodium clusters.