Localized electronic excitation in a hydrogen bond

2009 ◽  
Vol 22 (S9) ◽  
pp. 289-296
Author(s):  
Richard L. Lozes ◽  
John R. Sabin
Keyword(s):  
Hydrogen Bond ◽  
Electronic Excitation

Electronic excitation induced hydrogen-bond adjustment and lattice control in organic–inorganic hybrid cubic perovskites: a fixed occupation molecular dynamics study

2017 ◽  
Vol 19 (38) ◽  
pp. 26164-26168 ◽  
Author(s):  
Mo-Ran Wang ◽  
Xiang-Yang Ren ◽  
Xian-Bin Li ◽  
Nian-Ke Chen ◽  
Hong-Bo Sun
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
First Principles ◽  
Electronic Excitation ◽  
Inorganic Hybrid ◽  
Cubic Symmetry ◽  
First Principles Study

Fixed occupation first-principles study reveals the effect of electronic excitation on lattice of cubic perovskite MAPbI3. With excitations, the hydrogen bonding between MA molecules and inorganic lattice is weakened and the cubic symmetry is recovered.

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