A Computational Investigation on Boron Clusters with W Impurity

Geometries associated with relative stabilities and charge-transfer as well as growth patterns and energy gaps of the W-doped boron clusters have been investigated systematically by using density functional theory. The critical size of W-encapsulated B-n structures emerges as n = 9 and 10, the evaluated relative stabilities in term of the calculated fragmentation energies reveal that the WB8 has enhanced stabilities over their neighboring clusters. Furthermore, the calculated polarities of the WBn reveal that the hypercoordinated planar WB10 wheels are the weakened polar molecules, and WB9 and WB11 rings are non polar molecules. Additionally, the WB9 and WB10 clusters with smaller highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps are supposed to be stronger chemical activity, while WB11 has large HOMO-LUMO gap with stronger geometrical stabilities. Moreover, the recorded natural populations show that the charges transfer from boron framework to W atom and W stabilizes the WBn (n = 8-11). It should be pointed out that the remarkable charge-transfer features of WBn clusters are quite similar to those of transitional metal (TM) doped Si-n clusters. In addition, the formation of TM@B-n depends on the TM impurity.