Bonding Interactions between Nitrous Oxide (N2O) and Mono-Ruthenium Substituted Keggin-Type Polyoxometalates: Electronic Structures of Ruthenium/N2O Adducts

2010 ◽  
Vol 2011 (4) ◽  
pp. 489-494 ◽  
Author(s):  
Chun-Guang Liu ◽  
Wei Guan ◽  
Li-Kai Yan ◽  
Zhong-Min Su
Keyword(s):  
Nitrous Oxide ◽  
Electronic Structures ◽  
Keggin Type

scholarly journals DFT study of α-Keggin, lacunary Keggin, and ironII–VI substituted Keggin polyoxometalates: the effect of oxidation state and axial ligand on geometry, electronic structures and oxygen transfer

RSC Advances ◽  
2020 ◽  
Vol 10 (56) ◽  
pp. 33718-33730
Author(s):  
Soheila Mir ◽  
Bahram Yadollahi ◽  
Reza Omidyan ◽  
Gholamhasan Azimi
Keyword(s):  
Electronic Structure ◽  
Oxidation State ◽  
Ir Spectrum ◽  
Electronic Structures ◽  
Oxygen Transfer ◽  
Nbo Analysis ◽  
Axial Ligand ◽  
Dft Study ◽  
Keggin Type

Herein, the geometry, electronic structure, Fe–ligand bonding nature and simulated IR spectrum of α-Keggin, lacunary Keggin and iron(ii–vi)-substituted Keggin type polyoxometalates have been studied using the DFT/OPTX-PBE method and NBO analysis.

The Nature of Oxide Surfaces: Topographic and Electronic Structure

1993 ◽  
Vol 51 ◽  
pp. 966-967
Author(s):  
Dawn A. Bonnell ◽  
Yong Liang
Keyword(s):  
Transition Metal Oxides ◽  
Electronic Structures ◽  
Recent Progress ◽  
Spatial Localization ◽  
Level Of Detail ◽  
Scanning Tunneling ◽  
Oxide Surfaces ◽  
Tunneling Microscopy ◽  
Considerable Effort ◽  
Complete Understanding

Recent progress in the application of scanning tunneling microscopy (STM) and tunneling spectroscopy (STS) to oxide surfaces has allowed issues of image formation mechanism and spatial resolution limitations to be addressed. As the STM analyses of oxide surfaces continues, it is becoming clear that the geometric and electronic structures of these surfaces are intrinsically complex. Since STM requires conductivity, the oxides in question are transition metal oxides that accommodate aliovalent dopants or nonstoichiometry to produce mobile carriers. To date, considerable effort has been directed toward probing the structures and reactivities of ZnO polar and nonpolar surfaces, TiO2 (110) and (001) surfaces and the SrTiO3 (001) surface, with a view towards integrating these results with the vast amount of previous surface analysis (LEED and photoemission) to build a more complete understanding of these surfaces. However, the spatial localization of the STM/STS provides a level of detail that leads to conclusions somewhat different from those made earlier.

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