A First-Principles Study of Impurity-Enhanced Adhesion and Lubricity of Graphene on Iron Oxide Surface

2021 ◽  
Vol 125 (7) ◽  
pp. 4310-4321
Author(s):  
Huong T. T. Ta ◽  
A. Kiet Tieu ◽  
Hongtao Zhu ◽  
Haibo Yu ◽  
Nam V. Tran
Keyword(s):  
Iron Oxide ◽  
First Principles ◽  
Oxide Surface ◽  
First Principles Study

First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+Uand Hybrid Functional Method

2014 ◽  
Vol 119 (1) ◽  
pp. 556-562 ◽  
Author(s):  
Taedaehyeong Eom ◽  
Hyung-Kyu Lim ◽  
William A. Goddard ◽  
Hyungjun Kim
Keyword(s):  
Iron Oxide ◽  
First Principles ◽  
Functional Method ◽  
Hybrid Functional ◽  
First Principles Study

scholarly journals Structure and electronic properties of iron oxide clusters: A first-principles study

2009 ◽  
Vol 80 (8) ◽  
Author(s):  
Sinhué López ◽  
A. H. Romero ◽  
J. Mejía-López ◽  
J. Mazo-Zuluaga ◽  
J. Restrepo
Keyword(s):  
Iron Oxide ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Study

scholarly journals Depolymerization of sodium polyphosphates on an iron oxide surface at high temperature

2018 ◽  
Vol 20 (11) ◽  
pp. 7819-7835 ◽  
Author(s):  
M. H. Le ◽  
A. K. Tieu ◽  
H. Zhu ◽  
D. T. Ta ◽  
H. Yu ◽  
...  
Keyword(s):  
High Temperature ◽  
Iron Oxide ◽  
Elevated Temperature ◽  
Chain Length ◽  
First Principles ◽  
Oxide Surface ◽  
First Principles Calculations ◽  
Length Effects

Analysis of surface and chain length effects on the depolymerization of a phosphate-based lubricant at elevated temperature using first principles calculations.

First-principles study of the electronic and magnetic properties of the spin-ladder iron oxide Sr3Fe2O5

RSC Advances ◽  
2016 ◽  
Vol 6 (12) ◽  
pp. 10126-10131
Author(s):  
Xianfeng Hao ◽  
Yuanhui Xu ◽  
Shanshan Liu ◽  
Jing Wang ◽  
Faming Gao
Keyword(s):  
Magnetic Properties ◽  
Iron Oxide ◽  
High Spin ◽  
First Principles ◽  
Spin Ladder ◽  
The Novel ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Square Planar

The electronic and magnetic properties in the novel spin-ladder iron oxide Sr3Fe2O5, containing the unusual square-planar coordination around high-spin Fe2+ cations, are investigated via first principles calculations.

Sign in / Sign up

Export Citation Format

Share Document