Abstract
Based on the density functional theory with using relativistic all electron methods, this work systematically studies the geometrical structures, relative stabilities, electronic properties, and chemical hardness of AunRe (n=1–12) clusters. Low-lying energy structures include two-dimensional and three-dimensional geometries. Especially, for the lowest energy structures of AunRe (n=1–12) clusters, the planar to three dimensional transformation is found to occur at cluster size n=10 and the dopant Re atom prefers being located at highly coordinated site. After doping a Re atom, the relatively stable odd-numbered Aun+1 cluster becomes the relatively unstable odd-numbered AunRe cluster, while the relatively unstable even-numbered Aun+1 cluster becomes the relatively stable even-numbered AunRe cluster. Moreover, the presence of dopant Re atom leads to the chemical reactivity of even-numbered gold clusters becomes weaker, but the chemical reactivity of odd-numbered gold clusters turns stronger. Additionally, the spd hybridization in the Re atom of AunRe clusters is stronger than that in the corresponding Au atom of Aun+1. Au–Re bonds of AunRe clusters have stronger covalent characteristics than corresponding Au–Au bonds of Aun+1, meaning the stronger interaction between the Re and Au atoms than that between the corresponding Au and Au atoms in pure clusters.
Published Version
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