Isovalent Gold(I), -(II), and -(III) and Mixed-Valent Gold(I)/Gold(III) Phosphorus Ylide Complexes. Combined ab Initio and Density Functional Study of Electronic Structures and Spectroscopic Properties

2008 ◽  
Vol 27 (11) ◽  
pp. 2474-2482 ◽  
Author(s):  
Qing-Jiang Pan ◽  
Xin Zhou ◽  
Hong-Gang Fu ◽  
Hong-Xing Zhang
Keyword(s):  
Ab Initio ◽  
Electronic Structures ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Functional Study ◽  
Density Functional Study ◽  
Phosphorus Ylide ◽  
Ylide Complexes

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

Ab-initio density functional study of defect-free and defective CdO

2005 ◽  
Vol 2 (10) ◽  
pp. 3548-3551 ◽  
Author(s):  
R. Ferro ◽  
J. A. Rodríguez ◽  
M. Verstraete ◽  
V. Solomko ◽  
P. Bertrand
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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