Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001)

2015 ◽  
Vol 17 (31) ◽  
pp. 20382-20390 ◽  
Author(s):  
Sara Laporte ◽  
Fabio Finocchi ◽  
Lorenzo Paulatto ◽  
Marc Blanchard ◽  
Etienne Balan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Fields ◽  
Density Functional ◽  
Bulk Water ◽  
Ab Initio Molecular Dynamics ◽  
Oxide Surface ◽  
Water Interface ◽  
Functional Theory ◽  
Surface Electric Field ◽  
Strong Electric Fields

We report a density-functional theory (DFT)-based study of the interface of bulk water with a prototypical oxide surface, MgO(001), and focus our study on the often-overlooked surface electric field.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

scholarly journals Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers

2019 ◽  
Author(s):  
Rocco Peter Fornari ◽  
Piotr de Silva
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Lone Pair ◽  
Localized States ◽  
Ab Initio Molecular Dynamics ◽  
Coupling Mechanism ◽  
Functional Theory ◽  
Pi Interactions

Directly linked polyanthraquinones have relatively large electronic couplings between charge-localized states despite near-orthogonality of the monomer units. By using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations, we investigate this unusual coupling mechanism and show that this is due to strong lone pair-pi interactions, which are maximized around orthogonal conformations. We find that such materials are largely resilient to dynamic disorder and are promising for organic electronics applications.

Exceptional mechano-electronic properties in the HfN2 monolayer: a promising candidate in low-power flexible electronics, memory devices and photocatalysis

2020 ◽  
Vol 22 (37) ◽  
pp. 21275-21287 ◽  
Author(s):  
Manish Kumar Mohanta ◽  
I. S. Fathima ◽  
Abir De Sarkar
Keyword(s):  
Density Functional Theory ◽  
Low Power ◽  
Electronic Properties ◽  
Electric Fields ◽  
Flexible Electronics ◽  
Density Functional ◽  
External Perturbation ◽  
Density Functional Theory Calculations ◽  
Promising Candidate ◽  
Functional Theory

The response of the electronic properties of the HfN2 monolayer to external perturbation such as strain and electric fields has been investigated using density functional theory calculations for its device-based applications and photocatalysis.

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