scholarly journals Alkaline earth atom doping-induced changes in the electronic and magnetic properties of graphene: a density functional theory study

RSC Advances ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 6268-6283
Author(s):  
Ace Christian F. Serraon ◽  
Julie Anne D. Del Rosario ◽  
Po-Ya Abel Chuang ◽  
Meng Nan Chong ◽  
Yoshitada Morikawa ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Alkaline Earth ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Spin Polarized ◽  
Work Function Tuning ◽  
Induced Changes ◽  
Alkaline Earth Atom

Alkaline earth atom dopants on graphene induce work function tuning and spin polarized electronic properties by ionic bonding.

scholarly journals Stability and mobility of supported Nin (n = 1–10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study

2018 ◽  
Vol 208 ◽  
pp. 87-104 ◽  
Author(s):  
Abdelaziz Cadi-Essadek ◽  
Alberto Roldan ◽  
Nora H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Spin Polarized ◽  
Ni Clusters

We have used spin polarized density functional theory (DFT) to evaluate the geometrical resilience of Ni clusters on ZrO2(111) and YSZ(111).

Catalytic Effect of Alkali and Alkaline Earth Metals in Lignin Pyrolysis: A Density Functional Theory Study

2020 ◽  
Vol 34 (8) ◽  
pp. 9734-9740 ◽  
Author(s):  
Keunhong Jeong ◽  
Hye Jin Jeong ◽  
Gunwoo Lee ◽  
Sang Hoon Kim ◽  
Kwang Ho Kim ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alkaline Earth ◽  
Catalytic Effect ◽  
Alkaline Earth Metals ◽  
Density Functional Theory Study ◽  
Functional Theory
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