Molecular dynamics simulation of O2 adsorption on Ag(110) from first principles electronic structure calculations

2016 ◽  
Vol 18 (39) ◽  
pp. 27366-27376 ◽  
Author(s):  
Ivor Lončarić ◽  
M. Alducin ◽  
J. I. Juaristi
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
State Of The Art ◽  
Electronic Structure Calculations ◽  
Dynamics Simulation ◽  
O2 Adsorption ◽  
Structure Calculations

State of the art simulations show that the physisorption state could be important for O2/Ag(110) adsorption.

First-principles electronic structure calculations with molecular dynamics made easy

1991 ◽  
Vol 10 (4) ◽  
pp. 407-414 ◽  
Author(s):  
Otto F. Sankey ◽  
Gary B. Adams ◽  
Xudong Weng ◽  
John D. Dow ◽  
Yin-Min Huang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Structure Calculations

Molecular Dynamics Study Of Si/Si3N4 Interface

1996 ◽  
Vol 446 ◽  
Author(s):  
Martina E. Bachlechner ◽  
Ingvar Ebbsjö ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Md Simulations ◽  
Electronic Structure Calculations ◽  
Interface Structure ◽  
Bond Bending ◽  
Three Body ◽  
Structure Calculations ◽  
Weber Potential

AbstractStructural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

Effect of Boron and Hydrogen on the Electronic Structure of Ni3Al

1993 ◽  
Vol 319 ◽  
Author(s):  
N. Kioussis ◽  
H. Watanabe ◽  
R.G. Hemker ◽  
W. Gourdin ◽  
A. Gonis ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Interstitial Site ◽  
Octahedral Interstitial Site ◽  
Interstitial Region ◽  
Ordered Intermetallic ◽  
Lmto Method ◽  
Structure Calculations

AbstractUsing first-principles electronic structure calculations based on the Linear-Muffin-Tin Orbital (LMTO) method, we have investigated the effects of interstitial boron and hydrogen on the electronic structure of the L12 ordered intermetallic Ni3A1. When it occupies an octahedral interstitial site entirely coordinated by six Ni atoms, we find that boron enhances the charge distribution found in the strongly-bound “pure” Ni3AI crystal: Charge is depleted at Ni and Al sites and enhanced in interstitial region. Substitution of Al atoms for two of the Ni atoms coordinating the boron, however, reduces the interstitial charge density between certain atomic planes. In contrast to boron, hydrogen appears to deplete the interstitial charge, even when fully coordinated by Ni atoms. We suggest that these results are broadly consistent with the notion of boron as a cohesion enhancer and hydrogen as an embrittler.

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