Design of spin-forbidden transitions for polypyridyl metal complexes by time-dependent density functional theory including spin–orbit interaction

2016 ◽  
Vol 18 (21) ◽  
pp. 14466-14478 ◽  
Author(s):  
Shohei Kanno ◽  
Yutaka Imamura ◽  
Masahiko Hada
Keyword(s):  
Density Functional Theory ◽  
Metal Complexes ◽  
Density Functional ◽  
Orbit Interaction ◽  
Time Dependent ◽  
Spin Orbit ◽  
Functional Theory ◽  
Spin Orbit Interaction ◽  
Forbidden Transitions ◽  
Dependent Density

We explore spin-forbidden transitions for a Ru dye with an N3 skeleton and an Fe dye with a DX1 skeleton by time-dependent density functional theory with spin–orbit interaction.

The Spin-Orbit Interaction Controls Photoinduced Interfacial Electron Transfer in Fullerene-Perovskite Heterojunctions: C60 versus C70

2021 ◽  
Author(s):  
Jia-Jia Yang ◽  
Xiang-Yang Liu ◽  
Zi-Wen Li ◽  
Thomas Frauenheim ◽  
Chi-Yung Yam ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Interfacial Properties ◽  
Orbit Interaction ◽  
Spin Orbit ◽  
Interfacial Electron Transfer ◽  
Dft Methods ◽  
Functional Theory ◽  
Spin Orbit Interaction

Here, we used collinear and noncollinear density functional theory (DFT) methods to explore the interfacial properties of two heterojunctions between a fullerene (C60 and C70) and the MAPbI3(110) surface. Methodologically,...

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