DOS Spectr a and NBO Analysis of the N O۲Surface Interactions on th e Cyclic (WO۳)n (n=۲-۶) N ano-Clusters

The r esearch on atomistic u nderstanding of gas-surface interactionsand the mechanis ms of MxOY semiconduc tor gas sensors hasattracted more a nd more attention. Tungsten oxide (WO۳) is one of them and has a wide band gap semiconductingmetal oxide [۱]. For WO۳-based gas sensors, WO۳ plays a role as asensitive layer for detecting small quantiti es of NOx, NH۳, O۳,H۲, SO۲ and so on. In case of the NOx adsorption onWO۳, to the best of o ur knowledge,no theoretical study has been reported. In this paper the electronicstructurechanges due to adsorp tion of NO۲ molecules on WO۳ were studiedby using B۳L YP and X۳LYP DFT (d ensity functional theory) calculatio ns.In our previous stu dies we fou nd that N O adsorptio n can modify theband structure and order of the electronic energy lev el. This mec hanismmay have primary importan ce in determining the pr opertiesof o xide as a gas sensor.

کلیدواژه ها:

Density of States (DOS) ، WO ۳ ، Adsorption ، NO۲ ، ، Quantum comp utations