scholarly journals Density functional theory study of structure stability and electronic structures of graphyne derivatives

2016 ◽  
Vol 65 (13) ◽  
pp. 133101
Author(s):  
Chi Bao-Qian ◽  
Liu Yi ◽  
Xu Jing-Cheng ◽  
Qin Xu-Ming ◽  
Sun Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Structure Stability ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory study of high-energy metal (Al, Mg, Ti, and Zr)/CuO composites

RSC Advances ◽  
2016 ◽  
Vol 6 (93) ◽  
pp. 90206-90211 ◽  
Author(s):  
Guolin Xiong ◽  
Chunhong Yang ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
High Energy ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metastable Intermolecular Composites ◽  
Metal Layers

We investigated the geometric and electronic structures and stability of high-energy metal metastable intermolecular composites (Al, Mg, Ti, and Zr)/CuO(111) between metal layers and a CuO(111) substrate by density functional theory.

A Density Functional Theory Study on the Structure Stability of Silica Nanoclusters

2013 ◽  
Vol 13 (2) ◽  
pp. 1414-1417
Author(s):  
Ken-Huang Lin ◽  
Hsin-Tsung Chen ◽  
Hui-Lung Chen ◽  
Jenn-Sen Lin ◽  
Shin-Pon Ju ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structure Stability ◽  
Density Functional Theory Study ◽  
Functional Theory
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