Modeling the aluminum-doped and single vacancy blue phosphorene interactions with molecules: a density functional theory study

2021 ◽  
Vol 27 (5) ◽  
Author(s):  
C. A. Corona-García ◽  
A. C. Martínez-Olguín ◽  
Francisco Sánchez-Ochoa ◽  
Gregorio H. Cocoletzi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Single Vacancy ◽  
Functional Theory ◽  
Blue Phosphorene

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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