Title : ( DOS Spectra and NBO Analysis of the NO2Surface Interactions on the Cyclic (WO3)n (n=2-6) Nano-Clusters )
Authors: Mohammad Izadyar , Azam Jamsaz , Elaheh Kafshdare Goharshadi ,
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Abstract
DOS comparisons of the WO3 before and after NO2 adsorption shows that the most obvious change is that all bands shift towards low energies after adsorption, leading to the partial filling of the conduction band maximum(CBM). DOS analysis suggests that the new occupied electronic states involve mainly 5d states of W with slight 2p states of O.
Keywords
, Density of States (DOS); WO3, Adsorption, NO2, ;Quantum computations
@inproceedings{paperid:1029512,
author = {Izadyar, Mohammad and Jamsaz, Azam and Kafshdare Goharshadi, Elaheh},
title = {DOS Spectra and NBO Analysis of the NO2Surface Interactions on the Cyclic (WO3)n (n=2-6) Nano-Clusters},
booktitle = {15th Iranian Physical Chemistry Conference},
year = {2012},
location = {Tehran, IRAN},
keywords = {Density of States (DOS); WO3; Adsorption; NO2; ;Quantum computations},
}
%0 Conference Proceedings
%T DOS Spectra and NBO Analysis of the NO2Surface Interactions on the Cyclic (WO3)n (n=2-6) Nano-Clusters
%A Izadyar, Mohammad
%A Jamsaz, Azam
%A Kafshdare Goharshadi, Elaheh
%J 15th Iranian Physical Chemistry Conference
%D 2012
