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We report a computational study of the possibility to form alkali-encapsulating Si clusters A@Si n with n = 10-20. We predict and quantify the stability for lithium, sodium, and potassium atoms encapsulated in silicon ca...
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The low lying electronic states of 3d transition-metal-benzene complexes MBz (with M=Sc, V, and Ni) have been investigated by performing complete active space self-consistent field and multireference configuration intera...