Abstract
Dynamical properties of several configurations of B12 clusters in Si crystal are studied by means of the first-principles calculations. The cubo-octahedral B12 cluster in Si is found to be unstable against infinitesimal displacement, decaying into an icosahedral B12 cluster or a novel B12 cluster with S4 symmetry. The calculated infrared absorption active modes of the icosahedral B12 cluster in Si are in reasonable agreement with the experimental results, which strongly suggests the existence of the icosahedral B12 cluster in Si after heavily dosed B ion implantation.
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