scholarly journals Stability limits of elemental 2D metals in graphene pores

Nanoscale ◽  
2019 ◽  
Vol 11 (45) ◽  
pp. 22019-22024 ◽  
Author(s):  
Janne Nevalaita ◽  
Pekka Koskinen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Drop ◽  
Liquid Drop Model ◽  
Functional Theory ◽  
Stability Limits

Density-functional theory simulations and liquid drop model were used to explore the properties of 45 elemental metal candidates to identify stability limits of elemental 2D metals in graphene pores.

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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