Abstract:
Geometric structure of W
mB
n(
m+
n≤7) clusters are optimized by using density functional theory at B3LYP/LANL2DZ level. For ground state configurations, average binding energies, second order differential energies, energy gaps and WIB bond orders are analyzed. It shows that ground state structures of WB
n clusters are flat structures; as
m≥2 and
m+
n≥4, all clusters are cube structure except W
3B cluster. Stability of clusters is getting better and better as W atoms increase. The bonding strength of W-W is significantly higher than those of W-B and B-B key. W atom plays a leading role in stability of clusters. Stability of W
2B
2 and W
3B cluster is the best.