Structures, electronic properties and dipole magnitudes of the TMWn–1O3n (TM = Mn, Fe and Co, n = 2 ~ 6) clusters

Abstract

The configurations, electronic attributes and dipole magnitudes of the TMW_n–1O_3n (TM = Mn, Fe and Co, n = 2 ~ 6) clusters have been calculated by using first–principles. The TM substitution significantly reduces the thermodynamic stability of tungsten oxide clusters. The position of tungsten atom substituted for the MnW₄O₁₅ clusters is different from those for the TMW₄O₁₅ (TM = Fe and Co) clusters. The MnW₃O₁₂, MnW₅O₁₈, FeWO₆ and FeW₅O₁₈ clusters exhibit more kinetically stable than their neighbors. The charge transfer amounts (1.066 |e|, 1.104 |e|, 1.094 |e|, 1.138 |e| and 1.137 |e|) of the MnW_n–1O_3n clusters are more than those of the TMW_n–1O_3n (TM = F e and Co) clusters. Dipole magnitudes (1.6972 Debye, 1.342 Debye and 1.5261 Debye) of the MnW₄O₁₅, FeW₃O₁₂ and CoW₃O₁₂ clusters are larger than neighboring TMW_n–1O_3n clusters.