scholarly journals The interface of SrTiO 3 and H 2 O from density functional theory molecular dynamics

2016 ◽  
Vol 472 (2193) ◽  
pp. 20160293 ◽  
Author(s):  
E. Holmström ◽  
P. Spijker ◽  
A. S. Foster
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Interface ◽  
Strong Suppression ◽  
Electronic Density ◽  
Functional Theory ◽  
Degree Of Dissociation ◽  
Solid Liquid Interface ◽  
Solid Liquid

We use dispersion-corrected density functional theory molecular dynamics simulations to predict the ionic, electronic and vibrational properties of the SrTiO 3 /H 2 O solid–liquid interface. Approximately 50% of surface oxygens on the planar SrO termination are hydroxylated at all studied levels of water coverage, the corresponding number being 15% for the planar TiO 2 termination and 5% on the stepped TiO 2 -terminated surface. The lateral ordering of the hydration structure is largely controlled by covalent-like surface cation to H 2 O bonding and surface corrugation. We find a featureless electronic density of states in and around the band gap energy region at the solid–liquid interface. The vibrational spectrum indicates redshifting of the O–H stretching band due to surface-to-liquid hydrogen bonding and blueshifting due to high-frequency stretching vibrations of OH fragments within the liquid, as well as strong suppression of the OH stretching band on the stepped surface. We find highly varying rates of proton transfer above different SrTiO 3 surfaces, owing to differences in hydrogen bond strength and the degree of dissociation of incident water. Trends in proton dynamics and the mode of H 2 O adsorption among studied surfaces can be explained by the differential ionicity of the Ti–O and Sr–O bonds in the SrTiO 3 crystal.

The Solid-Liquid Interface: Theory and Computer Simulations

1985 ◽  
Vol 63 ◽  
Author(s):  
B. B. Laird ◽  
A. D. J. Haymet
Keyword(s):  
Computer Simulations ◽  
Density Functional ◽  
Dynamic Properties ◽  
Computer Experiments ◽  
Liquid Interface ◽  
Liquid Interfaces ◽  
Functional Theory ◽  
Interface Theory ◽  
Solid Liquid Interface ◽  
Solid Liquid

ABSTRACTWe present the results of computer simulations of body centered cubic (bcc)/melt interfaces, with particular emphasis on the “width” of the interface. Both static and dynamic properties of single crystal/liquid interfaces are examined. The implications for crystal growth near equilibrium are discussed. The results of these computer “experiments” are compared with an extended density functional theory of the solid-liquid interface.

Hybrid Simulations for Desinging of Nano-Interfacial Structures

2007 ◽  
Vol 127 ◽  
pp. 57-62
Author(s):  
Shuji Ogata ◽  
Takahisa Kouno
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Cluster Method ◽  
The Novel ◽  
Electronic Density ◽  
Functional Theory ◽  
Interfacial Structures ◽  
Atomistic Computer Simulation ◽  
Simulation Scheme

There is growing demand to perform dynamic, atomistic computer-simulation of nano-scaled interfaces. For dynamic simulation of interesting processes at the nano-interfaces, we have been developing the hybrid simulation schemes by concurrently coupling the quantum description as the electronic density-functional theory and the classical description as the classical molecular dynamics. A quantum (QM) region composed of a relatively small number of atoms, is embedded with the novel buffered-cluster method in a classical (CL) region of atoms interacting through an empirical inter-atomic potential. The hybrid QM-CL simulation scheme is applied to various kinds of nano-processes including implantation of oxygen atoms to a Si slab relating to SIMOX technology.

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.

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