STRUCTURES, ELECTRONIC PROPERTIES AND DIPOLE MAGNITUDES OF TMWn−1O3n AND TM2Wn−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 [Formula: see text] and [Formula: see text] (TM = Ni, Pd and Pt; [Formula: see text]) clusters have been investigated via the density functional theory. The structures of [Formula: see text] and [Formula: see text] clusters inherit those of [Formula: see text] ([Formula: see text] = 2–6) clusters to some extent except for [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text] clusters. [Formula: see text] clusters exhibit higher thermodynamic stability than the other [Formula: see text] and [Formula: see text] clusters. [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text] clusters display more kinetically stable than adjacent [Formula: see text] and [Formula: see text] clusters. The Mülliken charge transfer amount of [Formula: see text] clusters is more than that of other [Formula: see text] and [Formula: see text] clusters except for [Formula: see text] clusters.