Geometrical and electronic properties of PdWSin (n=10–20) semiconductor materials

Abstract

Abstract Geometries and electronic properties of PdWSin (n=10–20) clusters are investigated by density functional methods. According to our calculated results, it is obvious that tungsten (W)-encapsulated silicon frame determines the final PdWSin (n=10–20) forms because W and silicon (Si) interactions are stronger than palladium (Pd)-Si interactions. The electronic charges are transferred from the Si frame to W firstly and Pd finally, which is completely different from the homoatomic transition metal (TM)2-doped silicon clusters. The calculated highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps exhibit that PdWSi12 has the biggest HOMO-LUMO gap.