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Bonding in doped gallium nanoclusters: Insights from regional DFT
Journal article   Open access   Peer reviewed

Bonding in doped gallium nanoclusters: Insights from regional DFT

D.J. Henry, K. Ichikawa, H. Nozaki and A. Tachibana
Computational Materials Science, Vol.115, pp.145-153
2016
DOI: https://doi.org/10.1016/j.commatsci.2016.01.008
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Abstract

The molecular nature (Ga2)n of gallium makes this an interesting metal to investigate for the development of novel nano-materials. However, establishment of a targeted approach to manipulating the properties of gallium clusters requires a detailed understanding of how doping affects the bonding in these species. In this study, the bonding of gallium nanoclusters has been investigated using electron deformation densities and Regional Density Functional Theory (RDFT). Bonding throughout Ga12X clusters is generally intermediate between covalent and metallic. However, the presence of Ga2 subunits is clearly identified in clusters with endohedral dopants (Ga12X, X = Al, Si, P, Ga, Ge, As). Although there is evidence of Ga2 subunits in exohedral doped clusters, localised bonding to the dopant generally leads to significant disruption to the cluster framework. Maps of electronic chemical potential provide understanding for the observed differences in regioselectivity for hydrogen adsorption.

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Collaboration types
Domestic collaboration
International collaboration
Citation topics
2 Chemistry
2.15 Physical Chemistry
2.15.647 Metal Clusters
Web Of Science research areas
Materials Science, Multidisciplinary
ESI research areas
Materials Science
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