Nanostructures of C60—Metal—Graphene (Metal = Ti, Cr, Mn, Fe, or Ni): A Spin-Polarized Density Functional Theory Study

2014 ◽  
Vol 118 (36) ◽  
pp. 21057-21065 ◽  
Author(s):  
Hung M. Le ◽  
Hajime Hirao ◽  
Yoshiyuki Kawazoe ◽  
Duc Nguyen-Manh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Spin Polarized

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).

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.

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