Scaling up the shape: a novel growth pattern of gallium clusters

TitleScaling up the shape: a novel growth pattern of gallium clusters
Publication TypeJournal Article
Year of Publication2014
AuthorsKaware, V, Joshi, K
JournalJournal of Chemical Physics
Volume141
Issue5
PaginationArticle No. 054308
Date PublishedAUG
Type of ArticleArticle
ISSN0021-9606
Abstract

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.

DOI10.1063/1.4891867
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)2.46
Divison category: 
Physical and Materials Chemistry