关键词: W_nNi_m(n+m=8)团簇, 轨道能级, 芳香性, 密度泛函理论

Abstract: 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.

Key words: W_nNi_m(n+m=8)clusters, molecular orbital energy level, aromaticity, density functional theory