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Title: Scaling up the shape: A novel growth pattern of gallium clusters

Putative global minima for Ga{sub N}{sup +} clusters with size ā€œNā€ 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.
Authors:
 [1] ;  [2] ;  [3]
  1. Department of Physics, University of Pune, Pune 411007 (India)
  2. (India)
  3. Physical and Materials Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008 (India)
Publication Date:
OSTI Identifier:
22419996
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; BONDING; COVALENCE; DENSITY FUNCTIONAL METHOD; ELECTRONS; GALLIUM; LAYERS; MIXTURES