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 W₃B 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 W₂B₂ and W₃B cluster is the best.

Possible equilibrium geometries of W_nNi_m(n+m=8) clusters are optimized with density functional theory at B3LYP/LANL2DZ level.For ground state structures,molecular orbital energy level,HOMO level,LUMO level,aromaticity and thermodynamics are analyzed.It shows that molecular orbits between Alpha and Beta in clusters W₅Ni₃ and W₆Ni₂ are completely degenerate,and all electrons are strictly paired.W₂Ni₆ cluster,with low energy gap,has strong chemical activity.Its component for frontier orbital are basically the same.W₆Ni₂cluster,with high energy gap,has weak chemical activity;Clusters W₁Ni₇,W₅Ni₃,W₆Ni₂,W₇Ni₁ have aromaticity,while W₂Ni₆ cluster has antiaromaticity.Formation enthalpy of all clusters W_nNi_m(n+m=8) are negative.They are stable Oil thermodynamics.