01786nas a2200157   4500008004100000022001400041245006900055210006800124260012500192300002300317490000800340520114900348100002001497700001801517856009301535       2014                        eng d  a0021-960600aScaling up the shape: a novel growth pattern of gallium clusters0 aScaling up the shape a novel growth pattern of gallium clusters  aCIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScAUG  aArticle No. 0543080 v1413 a<p>Putative global minima for Ga+N clusters with size ``N'' ranging from 49 to 70 are found by employing the Kohn-Sham formulation of the density functional theory, and their evolution is described and discussed in detail. We have discovered a unique growth pattern in these clusters, all of which are hollow core-shell structures. They evolve with size from one spherical core-shell to the next spherical core-shell structure mediated by prolate geometries, with an increase in overall diameter of the core, as well as the shell, without putting on new layers of atoms. We also present a complete picture of bonding in gallium clusters by critically analyzing the molecular orbitals, the electron localization function, and Bader charges. Bonding in these clusters is a mixture of metallic and covalent type that leans towards covalency, accompanied by marginal charge transfer from the surface to the core. Most molecular orbitals of Ga clusters are non-jellium type. Covalency of bonding is supported by a wide localization window of electron localization function, and joining of its basins along the bonds. (C) 2014 AIP Publishing LLC.</p>1 aKaware, Vaibhav1 aJoshi, Kavita  uhttps://library.ncl.res.in/content/scaling-shape-novel-growth-pattern-gallium-clusters-0