scholarly journals Permeation of low-Z atoms through carbon sheets: Density functional theory study on energy barriers and deformation effects

AIP Advances ◽  
2013 ◽  
Vol 3 (12) ◽  
pp. 122104 ◽  
Author(s):  
Stefan E. Huber ◽  
Andreas Mauracher ◽  
Michael Probst
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Energy Barriers ◽  
Functional Theory

scholarly journals Density functional theory study on the electronic properties and stability of silicene/silicane nanoribbons

2015 ◽  
Vol 3 (16) ◽  
pp. 3954-3959 ◽  
Author(s):  
Q. G. Jiang ◽  
J. F. Zhang ◽  
Z. M. Ao ◽  
Y. P. Wu
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Minimum Energy ◽  
Density Functional Theory Study ◽  
Hydrogen Atoms ◽  
Energy Barriers ◽  
Functional Theory ◽  
Diffusion Of Hydrogen

The minimum energy barriers for the diffusion of hydrogen atoms at the zigzag and armchair interfaces of SSNRs are respectively 1.54 and 1.47 eV.

Binuclear ethylenedithiolate iron carbonyls: A density functional theory study

2021 ◽  
Vol 519 ◽  
pp. 120260
Author(s):  
Luana-Flavia Radu ◽  
Amr A.A. Attia ◽  
Radu Silaghi-Dumitrescu ◽  
Alexandru Lupan ◽  
R. Bruce King
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Iron Carbonyls
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