Molecular dynamics studies of electron-hole bilayers

2000 ◽  
Vol 10 (PR5) ◽  
pp. Pr5-355-Pr5-358 ◽  
Author(s):  
Z. Donkó ◽  
G. J. Kalman
Keyword(s):  
Molecular Dynamics ◽  
Electron Hole

Diffusion and phase diagram of an electron-hole bilayer: A molecular dynamics study

2007 ◽  
Vol 75 (15) ◽  
Author(s):  
S. Ranganathan ◽  
R. E. Johnson
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Electron Hole

Hydrogen abstraction from metal surfaces: when electron–hole pair excitations strongly affect hot-atom recombination

2016 ◽  
Vol 18 (46) ◽  
pp. 31378-31383 ◽  
Author(s):  
Oihana Galparsoro ◽  
Rémi Pétuya ◽  
Fabio Busnengo ◽  
Joseba Iñaki Juaristi ◽  
Cédric Crespos ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Metal Surfaces ◽  
Hydrogen Abstraction ◽  
Hole Pair ◽  
Electronic Excitations ◽  
Electron Hole ◽  
Electron Hole Pair ◽  
Dynamics Simulations

Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(110) surface by hydrogen scattering.

scholarly journals Toward Detection of Electron-Hole Pair Excitation in H-atom Collisions with Au(111): Adiabatic Molecular Dynamics with a Semi-Empirical Full-Dimensional Potential Energy Surface

2013 ◽  
Vol 0 (0) ◽  
pp. 1-24
Author(s):  
Svenja M. Janke ◽  
Michele Pavanello ◽  
Geert-Jan Kroes ◽  
Daniel Auerbach ◽  
Alec M. Wodtke ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Hole Pair ◽  
Electron Hole ◽  
Electron Hole Pair ◽  
Semi Empirical ◽  
Pair Excitation

Non-Radiative Electron–Hole Recombination in Silicon Clusters: Ab Initio Non-Adiabatic Molecular Dynamics

2014 ◽  
Vol 118 (35) ◽  
pp. 20702-20709 ◽  
Author(s):  
Jin Liu ◽  
Amanda J. Neukirch ◽  
Oleg V. Prezhdo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Silicon Clusters ◽  
Electron Hole ◽  
Hole Recombination

scholarly journals Toward Detection of Electron-Hole Pair Excitation in H-atom Collisions with Au(111): Adiabatic Molecular Dynamics with a Semi-Empirical Full-Dimensional Potential Energy Surface

2013 ◽  
Vol 227 (9-11) ◽  
Author(s):  
Svenja M. Janke ◽  
Michele Pavanello ◽  
Geert-Jan Kroes ◽  
Daniel Auerbach ◽  
Alec M. Wodtke ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Hole Pair ◽  
Electron Hole ◽  
Electron Hole Pair ◽  
Semi Empirical ◽  
Pair Excitation

scholarly journals Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2

2018 ◽  
Vol 20 (33) ◽  
pp. 21334-21344 ◽  
Author(s):  
Oihana Galparsoro ◽  
H. Fabio Busnengo ◽  
Alejandra E. Martinez ◽  
Joseba Iñaki Juaristi ◽  
Maite Alducin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Energy Dissipation ◽  
Molecular Dynamics Simulations ◽  
Surface Structure ◽  
Hole Pair ◽  
Electron Hole ◽  
Classical Molecular Dynamics ◽  
Electron Hole Pair ◽  
Dynamics Simulations

Adiabatic and nonadiabatic quasi-classical molecular dynamics simulations are performed to investigate the role of electron–hole pair excitations in hot-atom and Eley–Rideal H2 recombination mechanisms on H-covered W(100). The influence of the surface structure is analyzed by comparing with previous results for W(110).

scholarly journals Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl–Au(111) → HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs

2018 ◽  
Vol 148 (1) ◽  
pp. 014702 ◽  
Author(s):  
Linsen Zhou ◽  
Xueyao Zhou ◽  
Maite Alducin ◽  
Liang Zhang ◽  
Bin Jiang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Energy Dissipation ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Electron Hole ◽  
Surface Phonons

Exciton transfer free energy from Car–Parrinello molecular dynamics

2020 ◽  
Vol 22 (19) ◽  
pp. 10526-10535
Author(s):  
Christian Schwermann ◽  
Nikos L. Doltsinis
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Free Energies ◽  
Electron Hole ◽  
Transfer Free Energy ◽  
Transfer Processes ◽  
Exciton Transfer ◽  
Electron Hole Pair

Free energies profiles for exciton transfer processes are calculated within ab initio molecular dynamics by applying restraining potentials to the Wannier centres of molecular orbitals corresponding to an electron-hole pair.

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