Metallic Surfaces and Density Functional Theory

Author(s):  
John F. Dobson
Instruments ◽  
2019 ◽  
Vol 3 (4) ◽  
pp. 59
Author(s):  
Joshua Mann ◽  
Gerard Lawler ◽  
James Rosenzweig

Electron rescattering has been well studied and simulated for cases with ponderomotive energies of the quasi-free electrons, derived from laser–gas and laser–surface interactions, lower than 50 eV. However, with advents in longer wavelengths and laser field enhancement metallic surfaces, previous simulations no longer suffice to describe more recent strong field and high yield experiments. We present a brief introduction to and some of the theoretical and empirical background of electron rescattering emissions from a metal. We set upon using the Jellium potential with a shielded atomic surface potential to model the metal. We then explore how the electron energy spectra are obtained in the quantum simulation, which is performed using a custom computationally intensive time-dependent Schrödinger equation solver via the Crank–Nicolson method. Finally, we discuss the results of the simulation and examine the effects of the incident laser’s wavelength, peak electric field strength, and field penetration on electron spectra and yields. Future simulations will investigate a more accurate density functional theory metallic model with a system of several non-interacting electrons. Eventually, we will move to a full time-dependent density functional theory approach.


2008 ◽  
Vol 73 (6-7) ◽  
pp. 745-754
Author(s):  
Štěpán Pick

Ni, Pd and Pt overlayers deposited on many metallic surfaces show properties resembling those of noble metals. We pose the question whether a similar trend might occur also for other transition-metal overlayers. To this goal, we perform first-principles density-functional theory calculations for Pd(111), Rh(111) surfaces, Pd and Rh epitaxial monolayers deposited on Nb(110), and for CO chemisorption on these systems. Density functional calculations indicate that the behavior of the two overlayers is quite different. Whereas the Rh overlayer on Nb(110) resembles the Rh(111) surface, for the Pd overlayer the electronic structure around the Fermi level is strongly affected by hybridization with Nb electrons, which accounts for unique properties of the overlayer. We expect that the latter mechanism may be of importance just for Pd, Pt, Ni and not for other transition metals with lower d-electron occupation.


2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.


2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,

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