Stabilization mechanism ofSi12cage clusters by encapsulation of a transition-metal atom: A density-functional theory study

2006 ◽  
Vol 74 (20) ◽  
Author(s):  
Noriyuki Uchida ◽  
Takehide Miyazaki ◽  
Toshihiko Kanayama
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Atom ◽  
Density Functional ◽  
Transition Metal Atom ◽  
Density Functional Theory Study ◽  
Stabilization Mechanism ◽  
Functional Theory

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 Magnetism of 3d transition metal monolayers on Pd(001) surface: density functional theory study

2005 ◽  
Vol 54 (12) ◽  
pp. 5849
Author(s):  
Zhao Xin-Xin ◽  
Tao Xiang-Ming ◽  
Chen Wen-Bin ◽  
Cai Jian-Qiu ◽  
Tan Ming-Qiu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Surface Density ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Effect of Transition Metal Dopants on Initial Mass Transport in the Dehydrogenation of NaAlH4: Density Functional Theory Study

2012 ◽  
Vol 117 (1) ◽  
pp. 3-14 ◽  
Author(s):  
Ali Marashdeh ◽  
Jan-Willem I. Versluis ◽  
Álvaro Valdés ◽  
Roar A. Olsen ◽  
Ole Martin Løvvik ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Mass Transport ◽  
Density Functional ◽  
Initial Mass ◽  
Density Functional Theory Study ◽  
Functional Theory
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