Metallic versus covalent interactions in Li-doped gallium clusters
Source abstract
Abstract
Atomic gallium has nearly identical ionization energy with aluminum but its bulk is composed of covalent-bound Ga2 dimers. The bonding nature in gallium clusters is still controversial. This paper investigates the geometries, stabilities, and bonding natures of GanLim (n = 4–15, m = 0, 1, 2) using evolutionary algorithm coupled with density functional theory (DFT) calculations. The alkaline atoms act mainly as electron donors. The results indicate that the lowest-energy structures of gallium clusters are quite different to the corresponding aluminum clusters, but Ga6Li2 and Ga13Li demonstrate enhanced thermal and chemical stabilities and their electronic structures are in good accordance with the prediction of the jellium model. Quantitative evaluation of the covalent contributions based on crystal orbital Hamilton population (COHP) analysis suggests that there are stronger covalent interactions than in aluminum clusters. The bonding in gallium clusters is of primarily metallic nature but the covalent interactions affect the geometric structures.
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Research context
OpenAlex topics: Advanced Chemical Physics Studies · Inorganic Chemistry and Materials · Machine Learning in Materials Science
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