Density-Functional Theory Computation of Oxidation of FeSe

2010 ◽  
Author(s):  
Teh Yee Lin ◽  
Hasan Abu Kassim ◽  
Keshav N. Shrivastava ◽  
A. K. Yahya ◽  
Shah Alam
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Density Functional Theory Computation

Structures and energies of Cu clusters on Fe and Fe3C surfaces from density functional theory computation

2014 ◽  
Vol 16 (48) ◽  
pp. 26997-27011 ◽  
Author(s):  
Xinxin Tian ◽  
Tao Wang ◽  
Yong Yang ◽  
Yong-Wang Li ◽  
Jianguo Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Density Functional Theory Computation

Coverage and surface dependent adsorption configurations of Cun clusters on the Fe and Fe3C surfaces.

scholarly journals New carbon allotropes with metallic conducting properties: a first-principles prediction

RSC Advances ◽  
2017 ◽  
Vol 7 (28) ◽  
pp. 17417-17426 ◽  
Author(s):  
Xinyu Fan ◽  
Jiao Li ◽  
Gang Chen
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Global Minimum ◽  
Functional Theory ◽  
Carbon Allotropes ◽  
Density Functional Theory Computation ◽  
Structural Search

Combining density functional theory computation and the global minimum structural search, we have found new α-, β-, and δ-phographene carbon allotropes.

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