A Computational Investigation on Boron Clusters with W Impurity

<div><p>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<sub>n</sub> structures emerges as n = 9 and 10, the evaluated relative stabilities in term of the calculated fragmentation energies reveal that the WB<sub>8</sub> has enhanced stabilities over their neighboring clusters. Furthermore, the calculated polarities of the WB<sub>n</sub> reveal that the hypercoordinated planar WB<sub>10</sub> wheels are the weakened polar molecules, and WB<sub>9</sub> and WB<sub>11</sub> rings are non polar molecules. Additionally, the WB<sub>9</sub> and WB<sub>10</sub> clusters with smaller highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps are supposed to be stronger chemical activity, while WB<sub>11</sub> 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 WB<sub>n</sub> (n = 8–11). It should be pointed out that the remarkable charge-transfer features of WB<sub>n</sub> clusters are quite similar to those of transitional metal (TM) doped Si<sub>n</sub> clusters. In addition, the formation of TM@B<sub>n</sub> depends on the TM impurity.</p></div>