@article { ISI:000340713100031,
	title = {Scaling up the shape: a novel growth pattern of gallium clusters},
	journal = {Journal of Chemical Physics},
	volume = {141},
	number = {5},
	year = {2014},
	month = {AUG},
	pages = {Article No. 054308},
	publisher = {AMER INST PHYSICS},
	type = {Article},
	address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
	abstract = {<p>Putative global minima for Ga+N clusters with size {\textquoteleft}{\textquoteleft}N{\textquoteright}{\textquoteright} 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>},
	issn = {0021-9606},
	doi = {10.1063/1.4891867},
	author = {Kaware, Vaibhav and Joshi, Kavita}
}
