scholarly journals Electronic structures of one-dimensional poly-fused selenophene radical cations: density functional theory study

2008 ◽  
Vol 9 (2) ◽  
pp. 024405 ◽  
Author(s):  
Hiroshi Kawabata ◽  
Shigekazu Ohmori ◽  
Kazumi Matsushige ◽  
Hiroto Tachikawa
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Radical Cations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
One Dimensional

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.

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