scholarly journals The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics

2018 ◽  
Vol 819 ◽  
pp. 87-94 ◽  
Author(s):  
Jiabo Le ◽  
Angel Cuesta ◽  
Jun Cheng
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Water Interface ◽  
Functional Theory ◽  
Potential Of Zero Charge ◽  
Zero Charge ◽  
Structure Of Metal ◽  
Metal Water

scholarly journals Theoretical insight into the vibrational spectra of metal–water interfaces from density functional theory based molecular dynamics

2018 ◽  
Vol 20 (17) ◽  
pp. 11554-11558 ◽  
Author(s):  
Jiabo Le ◽  
Qiyuan Fan ◽  
Laura Perez-Martinez ◽  
Angel Cuesta ◽  
Jun Cheng
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Surface Water ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Water Interface ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Theoretical Insight ◽  
Insight Into

Density functional theory based molecular dynamics simulations reveal that the specific adsorption of surface water causes a red-shift of the O–H stretching frequency at the Pt–water interface.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

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.

Diamond {111} Surface: Graphitization or Reconstruction?

1995 ◽  
Vol 383 ◽  
Author(s):  
G. Jungnickel ◽  
D. Porezag ◽  
Th. Frauenheim ◽  
W. R. L. Lambrecht ◽  
B. Segall ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Tight Binding ◽  
Diamond Growth ◽  
Functional Theory ◽  
Surface Phases ◽  
Surface Graphitization

ABSTRACTThe reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

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