4d and 5d bimetal doped tubular silicon clusters Si12M2 with M = Nb, Ta, Mo and W: a bimetallic configuration model

Abstract

M₂Si₁₂ clusters are found in a bimetallic tubular structure where one metal atom is located in the central region of a (6/6) tube, and the other is capped outside to a hexagonal face. A bimetallic configuration containing 11 MOs, partially or fully occupied by up to 22 electrons, was established to interpret their stability.