Doping effects on the electric response properties of silicon clusters: A global structure–property investigation of AlSi n−1 clusters ( n = 3–10)

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The influence of a doping agent on the static dipole (hyper)polarizabilities of small silicon clusters up to 10 atoms has been systematically investigated by means of density functional theory. The obtained results demonstrate that the magnitudes of the first dipole hyperpolarizabilities are dominated by the cluster’s binding site. As a result, exohedral cluster doping leads to more hyperpolarizable species than substitutional doping. Also, our study verifies that regardless the type of cluster–dopant interaction (exohedral or substitutional) a considerably more polarizable doping agent generally increases the total polarizability of the system.