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Geometries and electronic properties of PdWSi  n   ( 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 PdWSi  n   ( 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 PdWSi 12  has the biggest HOMO-LUMO gap.

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