scholarly journals How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen

2017 ◽  
Vol 19 (29) ◽  
pp. 19225-19233 ◽  
Author(s):  
Max Pinheiro ◽  
Luiz F. A. Ferrão ◽  
Fernanda Bettanin ◽  
Adélia J. A. Aquino ◽  
Francisco B. C. Machado ◽  
...  
Keyword(s):  
Unpaired Electron ◽  
Chemical Doping ◽  
Electron Densities

Strong modulation of the biradical character of acenes with dopant positions is demonstrated by tracking the unpaired electron densities.

Magnetic Moments and Unpaired-Electron Densities in CoPt3

1966 ◽  
Vol 143 (2) ◽  
pp. 365-372 ◽  
Author(s):  
F. Menzinger ◽  
A. Paoletti
Keyword(s):  
Unpaired Electron ◽  
Magnetic Moments ◽  
Electron Densities

Bond Orders and Their Relationships with Cumulant and Unpaired Electron Densities

2003 ◽  
Vol 107 (1) ◽  
pp. 127-130 ◽  
Author(s):  
Alicia Torre ◽  
Luis Lain ◽  
Roberto Bochicchio
Keyword(s):  
Unpaired Electron ◽  
Bond Orders ◽  
Electron Densities

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

2018 ◽  
Author(s):  
Kyle Reeves ◽  
Damien Dambournet ◽  
Christel Laberty-Robert ◽  
Rodolphe Vuilleumier ◽  
Mathieu Salanne
Keyword(s):  
Density Of States ◽  
Density Functional ◽  
Water Dissociation ◽  
Water Molecules ◽  
Chemical Doping ◽  
Charge Balance ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Properties Of Materials ◽  
Computational Comparison

Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO<sub>2</sub> with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a<br>monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1eV of the Fermi energy for various steps throughout the simulation, and we determine that the<br>variation in this representation of the density of states serves as a reasonable tool to anticipate where surfaces are most likely to be reactive. In particular, we conclude that water dissociation at the surface is the main mechanism that influences the anatase (001) surface whereas the change in<br>the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

2018 ◽  
Author(s):  
Kyle Reeves ◽  
Damien Dambournet ◽  
Christel Laberty-Robert ◽  
Rodolphe Vuilleumier ◽  
Mathieu Salanne
Keyword(s):  
Density Of States ◽  
Density Functional ◽  
Water Dissociation ◽  
Water Molecules ◽  
Chemical Doping ◽  
Charge Balance ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Properties Of Materials ◽  
Computational Comparison

Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO<sub>2</sub> with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a<br>monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1eV of the Fermi energy for various steps throughout the simulation, and we determine that the<br>variation in this representation of the density of states serves as a reasonable tool to anticipate where surfaces are most likely to be reactive. In particular, we conclude that water dissociation at the surface is the main mechanism that influences the anatase (001) surface whereas the change in<br>the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

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