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

The configurations, electronic attributes and dipole magnitudes of the TMWn-1O3n (TM = Mn, Fe and Co, n = 2 similar to 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 MnWn-1O3n clusters are more than those of the TMWn-1O3n (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 TMWn-1O3n clusters.