Structural and electronic properties of supramolecular C60:RU(II)(bipy)3:C60 triad: Ab initio van der Waals calculations

2015 ◽  
Vol 69 ◽  
pp. 384-393 ◽  
Author(s):  
M. Darvish Ganji ◽  
M. Shokri ◽  
R. Alizadeh ◽  
M. Khademaboulfazli
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Van Der Waals ◽  
Structural And Electronic Properties

Hydrogenated Amorphous Silicon Nitride: Structural and Electronic Properties

1998 ◽  
Vol 538 ◽  
Author(s):  
J. F. Justo ◽  
F. De Brito Mota ◽  
A. Fazziom
Keyword(s):  
Silicon Nitride ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Electronic Properties ◽  
Interatomic Potential ◽  
Hydrogen Atoms ◽  
Hydrogen Incorporation ◽  
Amorphous Silicon Nitride ◽  
Structural And Electronic Properties ◽  
Hydrogenated Amorphous

AbstractWe combined empirical and ab initio methods to study structural and electronic properties of amorphous silicon nitride. For such study, we developed an interatomic potential to describe the interactions between silicon, nitrogen, and hydrogen atoms. Using this potential, we performed Monte Carlo simulations in a simulated annealing scheme to study structural properties of amorphous silicon nitride. Then this potential was used to generate relevant structures of a-SiNx:Hy which were input configurations to ab initio calculations. We investigated the electronic and structural role played by hydrogen incorporation in amorphous silicon nitride.

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