Density Functional Study of the Electronic Structures of [Co(NH3)5X](3+n)+Complexes. Insight into the Role of the 3d and 4s Orbitals in Metal−Ligand Interactions

1997 ◽  
Vol 101 (23) ◽  
pp. 4196-4201 ◽  
Author(s):  
Jerry C. C. Chan ◽  
Philip J. Wilson ◽  
Steve C. F. Au-Yeung ◽  
Graham A. Webb
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Ligand Interactions ◽  
Insight Into ◽  
Metal Ligand

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.

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