Title : ( DFT Study on the Interactions of NO-WO3 Nano-Clusters )
Authors: Azam Jamsaz , Mohammad Izadyar ,
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Abstract
Ab initio calculations, using the density functional theory (DFT) with the X3LYP and B3LYP hybrid functional were applied to study the NO adsorption on the (WO3)n nano-clusters. All the calculations have been carried out using the GAUSSIAN 09 package using LANL2DZ basis set. X3LYP method predicts stronger physical adsorption computed than B3LYP. NBO and the DOS methods were also done in order to analyze the electronic structure which leads to shifting energy bond towards low-energy region.
Keywords
, Adsorption, NO, Density of States (DOS), Density Functional Theory (DFT), Band Gap
@inproceedings{paperid:1037022,
author = {Jamsaz, Azam and Izadyar, Mohammad},
title = {DFT Study on the Interactions of NO-WO3 Nano-Clusters},
booktitle = {The 16th Iranian physical Chemistry Coference},
year = {2013},
location = {Mazandaran, IRAN},
keywords = {Adsorption; NO; Density of States (DOS); Density Functional Theory (DFT); Band Gap},
}
%0 Conference Proceedings
%T DFT Study on the Interactions of NO-WO3 Nano-Clusters
%A Jamsaz, Azam
%A Izadyar, Mohammad
%J The 16th Iranian physical Chemistry Coference
%D 2013
