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Download file# Structural and Electronic Properties of Ruthenium-Doped Germanium Clusters

journal contribution

posted on 01.04.2016, 00:00 by Yuanyuan Jin, Yonghong Tian, Xiaoyu Kuang, Cheng Lu, José Luis Cabellos, Sukanta Mondal, Gabriel MerinoWe have performed
a global minimum search for the multicharged
ruthenium-doped germanium clusters with the formula RuGe

_{n}^{q}(*n*= 2–12,*q*= −2, – 3) using a particle swarm optimization metaheuristic coupled with density functional theory computations. Leading candidates for the lowest energy forms have been identified. Among the global minimum geometries, going from the size of*n*= 2 to*n*= 12, it is perceived that the cluster growth is directed toward the formation of an endohedral aggregate. Particularly, the half-encapsulated structures of RuGe_{7}^{q}and RuGe_{8}^{q}made the bridge between small open-shell (*n*= 2–6) geometries and the endohedral (*n*= 9–12) geometries. The endohedral constructions contain the Ru atoms at their interstitial positions. Particularly, the 10-vertex endohedral cluster RuGe_{10}^{2–}has an unprecedented 3-connected*C*_{3v}polyhedral geometry. The positive values of highest occupied molecular orbital energies of global minimum anions depict the electronic instability. The countercation effect is discussed to show the compensation of Coulomb repulsion among excess negative charges. RuGe_{12}^{2–}and RuGe_{12}^{3–}have*S*_{4}- and*D*_{2d}-symmetric endohedral shapes, respectively, which match with the previous experimental results. The natural population analysis charge is also examined to understand the associated charge transfers.## History

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## Keywords

particle swarm optimization metaheuristiccharge transferscountercation effectRu atomsgeometrieC 3 v polyhedral geometryCoulomb repulsiontheory computationsElectronic PropertiesD 2cluster growthformula RuGe n qendohedral constructionsRuGe 7 qendohedral shapesenergy formsS 4RuGe 8 qpopulation analysis charge