DOS Spectra and NBO Analysis of the NO2Surface Interactions on the Cyclic (WO3)n (n=2-6) Nano-Clusters
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, , , , ,Year
: 2012
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.
Keyword(s): Density of States (DOS),WO3,Adsorption,NO2,Quantum computations
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DOS Spectra and NBO Analysis of the NO2Surface Interactions on the Cyclic (WO3)n (n=2-6) Nano-Clusters
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| contributor author | محمد ایزدیار | en |
| contributor author | اعظم جم ساز | en |
| contributor author | الهه کفشدارگوهرشادی | en |
| contributor author | Mohammad Izadyar | fa |
| contributor author | Azam Jamsaz | fa |
| contributor author | Elaheh Kafshdare Goharshadi | fa |
| date accessioned | 2020-06-06T14:06:52Z | |
| date available | 2020-06-06T14:06:52Z | |
| date copyright | 9/6/2012 | |
| date issued | 2012 | |
| identifier uri | https://libsearch.um.ac.ir:443/fum/handle/fum/3382959 | |
| description 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. | en |
| language | English | |
| title | DOS Spectra and NBO Analysis of the NO2Surface Interactions on the Cyclic (WO3)n (n=2-6) Nano-Clusters | en |
| type | Conference Paper | |
| contenttype | External Fulltext | |
| subject keywords | Density of States (DOS) | en |
| subject keywords | WO3 | en |
| subject keywords | Adsorption | en |
| subject keywords | NO2 | en |
| subject keywords | Quantum computations | en |
| identifier link | https://profdoc.um.ac.ir/paper-abstract-1029512.html | |
| conference title | 15th Iranian Physical Chemistry Conference | en |
| conference location | Tehran | fa |
| identifier articleid | 1029512 |