Ab Initio Search for Global Minimum Structures of
Pure and Boron Doped Silver Clusters
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Abstract
The global minimum structures of
pure and boron doped silver clusters
up to 16 atoms are determined through ab initio calculations and unbiased
structure searching methods. The structural and electronic properties
of neutral, anionic, and cationic Ag<sub><i>n</i></sub>B
(<i>n</i> ≤ 15) and Ag<sub><i>n</i></sub>B<sub>2</sub> (<i>n</i> ≤ 14) clusters are much
distinct from those of the corresponding pure silver. Considering
that Ag and B possess one and three valence electrons, respectively,
both the single and the double boron-atom doped silver clusters with
even number of valence electrons are more stable than those with odd
number of electrons, a feature also observed in the pure silver clusters.
We demonstrate that the species with a valence count of 8 and 14 appear
to be magic numbers with enhanced stability irrespective of component
or the charged state. A new putative global minimum structure of Ag<sub>13</sub><sup>–</sup> cluster, with high symmetry of <i>C</i><sub>2<i>v</i></sub>, is unexpectedly observed
as the ground state, which is lower in energy than the previous suggested
bilayer structure
