scholarly journals First-principles study of Mn3 adsorbed on Au(111) and Cu(111) surfaces

RSC Advances ◽  
2021 ◽  
Vol 11 (49) ◽  
pp. 31073-31083
Author(s):  
E. E. Hernández-Vázquez ◽  
S. López-Moreno ◽  
F. Munoz ◽  
J. L. Ricardo-Chavez ◽  
J. L. Morán-López
Keyword(s):  
Adsorption Energy ◽  
First Principles ◽  
Magnetic State ◽  
Energy State ◽  
Energy Difference ◽  
First Principles Study ◽  
State Configuration

Adsorption energy difference of Mn trimer on Au(111) and Cu(111) surfaces as a function of the magnetic state configuration. Where, the lowest energy state is the AFΔ one.

First-principles study on the adsorption energy of Fe on the N-doped CNT bus-bar

2017 ◽  
Vol 55 (4) ◽  
pp. 1162-1169
Author(s):  
Yang Zhong-Hua ◽  
LI Rong-De ◽  
QU Ying-Dong ◽  
Zhang Qiao
Keyword(s):  
Adsorption Energy ◽  
First Principles ◽  
First Principles Study

scholarly journals Adsorption sensitivity of graphane decorated with B, N, S, and Al towards HCN: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (69) ◽  
pp. 43521-43530 ◽  
Author(s):  
Qingxiao Zhou ◽  
Weiwei Ju ◽  
Xiangying Su ◽  
Yongliang Yong ◽  
Xiaohong Li ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Adsorption Energy ◽  
Geometric Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Hydrogenated Graphene

The geometric structure, adsorption energy, electronic structure, and magnetic properties of hydrogenated graphene (graphane) with the adsorption of a HCN molecule were investigated by first-principles calculations.

Magnetic state, magnetovolume effects, and atomic order inFe65Ni35Invar alloy: A first principles study

2007 ◽  
Vol 76 (1) ◽  
Author(s):  
Andrei V. Ruban ◽  
Sergii Khmelevskyi ◽  
Peter Mohn ◽  
Börje Johansson
Keyword(s):  
First Principles ◽  
Magnetic State ◽  
Atomic Order ◽  
First Principles Study

scholarly journals First-principles study of the adsorption energy and work function of oxygen adsorption on Ni(111) surface

2009 ◽  
Vol 58 (3) ◽  
pp. 1924 ◽  
Author(s):  
Xu Gui-Gui ◽  
Wu Qing-Yun ◽  
Zhang Jian-Min ◽  
Chen Zhi-Gao ◽  
Huang Zhi-Gao
Keyword(s):  
Work Function ◽  
Adsorption Energy ◽  
First Principles ◽  
Oxygen Adsorption ◽  
First Principles Study

First-principles study of half-fluorinated silicene sheets

RSC Advances ◽  
2015 ◽  
Vol 5 (9) ◽  
pp. 6238-6245 ◽  
Author(s):  
Xiao Wang ◽  
Huangzhong Liu ◽  
Shan-Tung Tu
Keyword(s):  
Density Distribution ◽  
Spin Density ◽  
First Principles ◽  
Energy Difference ◽  
Spin Density Distribution ◽  
Strain Dependence ◽  
First Principles Study

Strain dependence of the energy difference between FM and AFM order of chair-F@Si2 sheet. Inserted image shows the spin density distribution of chair-F@Si2 sheet with no strain.

Anomalous high adsorption energy of H2O on fluorinated graphenes: a first principles study

2014 ◽  
Vol 16 (38) ◽  
pp. 20464-20470 ◽  
Author(s):  
Peng Wang ◽  
Hongtao Wang ◽  
Wei Yang
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
First Principles ◽  
Density Functional ◽  
High Adsorption ◽  
Functional Theory ◽  
First Principles Study

A high adsorption energy of water has been unveiled on C4F via density functional theory studies, implying anomalous superhydrophilicity of C4F.

Sign in / Sign up

Export Citation Format

Share Document