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Structures and stability of doped gallium nanoclusters

Henry, D.J. (2012) Structures and stability of doped gallium nanoclusters. The Journal of Physical Chemistry C, 116 (46). pp. 24814-24823.

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The stability and reactivity of metal nanoclusters are critically dependent on the valence electronic configuration of the cluster. Many "magic" electronic configurations are inaccessible for pure trivalent metal clusters: However, doping is one method by which the electronic configuration and properties of a cluster can be significantly modified or even tailored. Density functional theory is used in this study to investigate the structures, stabilities and electronic properties of doped gallium nanoclusters, Ga12X (X = B, C, N, Al, Si, P, Ga, Ge, and As). In all cases doping of the cluster leads to increased stability relative to Ga-13. Stabilization is largely due to electronic contributions, although for many of the clusters the dopant also induces a small increase in the stability of the Ga-12 framework Generally, the endohedrally doped isomers are either lower in energy or close in energy to the isomers with the dopant at the surface of the cluster. Endohedral Ga12C is the most stable cluster and exhibits the most jellium-like orbital structure. Trends in vertical ionization potentials and electron affinities can be explained in terms of the interactions in frontier orbitals and generally adhere to the predictions of the jellium model.

Publication Type: Journal Article
Murdoch Affiliation: School of Chemical and Mathematical Science
Publisher: American Chemical Society
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