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.

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.

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

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.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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