ELNES for boron, carbon, and nitrogen K-edges with different chemical environments in layered materials studied by density functional theory

2012 ◽  
Vol 112 (1) ◽  
pp. 61-68 ◽  
Author(s):  
Jingying Lu ◽  
Shang-Peng Gao ◽  
Jun Yuan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Layered Materials ◽  
Functional Theory ◽  
Carbon And Nitrogen ◽  
Boron Carbon

scholarly journals BxCyNz hybrid graphenylene: stability and electronic properties

RSC Advances ◽  
2018 ◽  
Vol 8 (44) ◽  
pp. 24847-24856 ◽  
Author(s):  
A. Freitas ◽  
L. D. Machado ◽  
C. G. Bezerra ◽  
R. M. Tromer ◽  
L. F. C. Pereira ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Carbon And Nitrogen ◽  
The Stability ◽  
Boron Carbon

We combine density functional theory and molecular dynamics to investigate the stability and electronic properties of 20 structures composed of boron, carbon, and nitrogen arranged in the pattern of the two-dimensional carbon allotrope graphenylene.

The coloring problem in the solid-state metal boride carbide ScB2C2: a theoretical analysis

2016 ◽  
Vol 71 (5) ◽  
pp. 593-601 ◽  
Author(s):  
Souheila Lassoued ◽  
Benoît Boucher ◽  
Ahmed Boutarfaia ◽  
Régis Gautier ◽  
Jean-François Halet
Keyword(s):  
Density Functional Theory ◽  
Quantum Theory ◽  
Density Functional ◽  
Covalent Bonding ◽  
Metal Boride ◽  
Functional Theory ◽  
Coloring Problem ◽  
Ternary Metal ◽  
Carbon Network ◽  
Boron Carbon

AbstractThe electronic properties of the layered ternary metal boride carbide ScB2C2, the structure of which consists of B/C layers made of fused five- and seven-membered rings alternating with scandium sheets, are analyzed. In particular, the respective positions of the B and C atoms (the so-called coloring problem) are tackled using density functional theory, quantum theory of atoms in molecules, and electron localizability indicator calculations. Results reveal that (i) the most stable coloring minimizes the number of B–B and C–C contacts and maximizes the number of boron atoms in the heptagons, (ii) the compound is metallic in character, and (iii) rather important covalent bonding occurs between the metallic sheets and the boron–carbon network.

Improved description of soft layered materials with van der Waals density functional theory

2012 ◽  
Vol 24 (42) ◽  
pp. 424216 ◽  
Author(s):  
Gabriella Graziano ◽  
Jiří Klimeš ◽  
Felix Fernandez-Alonso ◽  
Angelos Michaelides
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Layered Materials ◽  
Functional Theory

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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