STRUCTURES, ELECTRONIC PROPERTIES AND DIPOLE MAGNITUDES OF TMWn−1O3n AND TM2 Wn−2O3n (TM = Ni, Pd AND Pt; n = 2–6) CLUSTERS

Abstract

Transition metal substitution can expand the applications of tungsten oxides in chemical sensors, catalysts, and other fields. In order to highlight the effect of TM substitution on the electronic properties of tungsten oxide clusters, the configurations, electronic properties and dipole magnitudes of TMW[Formula: see text] [Formula: see text]O3[Formula: see text][Formula: see text]and TM2W[Formula: see text][Formula: see text]O3[Formula: see text] (TM = Ni, Pd and Pt; [Formula: see text] = 2–6) clusters have been investigated via the density functional theory. The structures of TMW[Formula: see text][Formula: see text]O3[Formula: see text] and TM2W[Formula: see text][Formula: see text]O3[Formula: see text] clusters inherit those of W[Formula: see text]O3 [Formula: see text] ([Formula: see text] = 2–6) clusters to some extent except for Pd2W2O[Formula: see text], Pt2W2O[Formula: see text], Pd2W3O[Formula: see text], and Pt2W3O [Formula: see text] clusters. NiW[Formula: see text][Formula: see text]O3[Formula: see text] clusters exhibit higher thermodynamic stability than the other TMW[Formula: see text][Formula: see text]O3[Formula: see text] and TM2W[Formula: see text][Formula: see text]O3[Formula: see text] clusters. NiW2O9, NiW4O[Formula: see text], Ni2O6, Ni2W4O[Formula: see text], PdW3O[Formula: see text], PdW5O[Formula: see text], Pd2WO9, Pd2W4O[Formula: see text], PtWO6, PtW4O[Formula: see text], Pt2O6, Pt2W4O[Formula: see text] clusters display more kinetically stable than adjacent TMW[Formula: see text][Formula: see text]O3[Formula: see text] and TM2W[Formula: see text][Formula: see text]O3[Formula: see text] clusters. The Mülliken charge transfer amount of Pt2W[Formula: see text][Formula: see text]O3[Formula: see text] clusters is more than that of other TMW[Formula: see text][Formula: see text]O3[Formula: see text] and TM2W[Formula: see text][Formula: see text]O3[Formula: see text] clusters except for Pt2W4O[Formula: see text] clusters.