Modeling oxide-metal interfaces from density-functional theory: Platinum adsorption on tetragonal zirconia

2003 ◽  
Vol 68 (20) ◽  
Author(s):  
A. Eichler
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Tetragonal Zirconia ◽  
Functional Theory ◽  
Metal Interfaces

scholarly journals Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

Nano Letters ◽  
2015 ◽  
Vol 15 (4) ◽  
pp. 2448-2455 ◽  
Author(s):  
David A. Egger ◽  
Zhen-Fei Liu ◽  
Jeffrey B. Neaton ◽  
Leeor Kronik
Keyword(s):  
Density Functional Theory ◽  
Energy Level ◽  
Density Functional ◽  
Functional Theory ◽  
Energy Level Alignment ◽  
Metal Interfaces

Barrier formation at organic-metal interfaces studied by density functional theory

2011 ◽  
Vol 11 (3) ◽  
pp. 447-450 ◽  
Author(s):  
Bhatt Mahesh Datt ◽  
Shugo Suzuki ◽  
Takeaki Sakurai ◽  
Katsuhiro Akimoto
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Metal ◽  
Functional Theory ◽  
Barrier Formation ◽  
Metal Interfaces

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

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.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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