scholarly journals Density functional calculations on the structure, bonding and magnetic properties of the transition metal atom doped endohedral fullerene Ni@C20H20

2009 ◽  
Vol 58 (7) ◽  
pp. 4567
Author(s):  
Tang Chun-Mei ◽  
Zhu Wei-Hua ◽  
Deng Kai-Ming
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Metal Atom ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Transition Metal Atom ◽  
Endohedral Fullerene

Steady semiconducting properties of monolayer PtSe2 with non-metal atom and transition metal atom doping

2020 ◽  
Vol 22 (10) ◽  
pp. 5765-5773 ◽  
Author(s):  
Xu Zhao ◽  
Ranzhuo Huang ◽  
Tianxing Wang ◽  
Xianqi Dai ◽  
Shuyi Wei ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
Density Functional ◽  
Transition Metal Atom ◽  
Functional Theory ◽  
Semiconducting Properties

Based on density functional theory, the electronic structure and magnetic properties of monolayer PtSe2 doped with different atoms were studied.

scholarly journals Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet from DFT+U Calculations

2012 ◽  
Vol 116 (50) ◽  
pp. 26313-26321 ◽  
Author(s):  
Junjie He ◽  
Shuang Ying Ma ◽  
Pan Zhou ◽  
C. X. Zhang ◽  
Chaoyu He ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Metal Atom ◽  
Transition Metal Atom ◽  
Single Transition
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