scholarly journals The evolution of the structure and electronic properties of the fullerene derivatives C60（CF3）n(n=2, 4, 6, 10): A density functional calculation

2009 ◽  
Vol 58 (4) ◽  
pp. 2675
Author(s):  
Tang Chun-Mei ◽  
Chen Xuan ◽  
Deng Kai-Ming ◽  
Hu Feng-Lan ◽  
Huang De-Cai ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Calculation ◽  
Fullerene Derivatives

scholarly journals Density functional calculation on the geometric structure and electronic properties of the endohedral fullerene N2@C60

2010 ◽  
Vol 59 (3) ◽  
pp. 1707
Author(s):  
Gao Hong ◽  
Zhu Wei-Hua ◽  
Tang Chun-Mei ◽  
Geng Fang-Fang ◽  
Yao Chang-Da ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Geometric Structure ◽  
Density Functional ◽  
Density Functional Calculation ◽  
Endohedral Fullerene

Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description

2018 ◽  
Vol 6 (14) ◽  
pp. 3642-3650 ◽  
Author(s):  
Naga Rajesh Tummala ◽  
Saadullah G. Aziz ◽  
Veaceslav Coropceanu ◽  
Jean-Luc Bredas
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Solar Cells ◽  
Electronic Properties ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Molecular Simulations ◽  
Functional Theory ◽  
Fullerene Derivatives

We investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods.

Magnetic and Electronic Properties of CaCu3Cr4O12and CaCu3Cr2Sb2O12by First-Principles Density Functional Calculation

2007 ◽  
Vol 46 (23) ◽  
pp. 9575-9583 ◽  
Author(s):  
H. P. Xiang ◽  
X. J. Liu ◽  
E. J. Zhao ◽  
J. Meng ◽  
Z. J. Wu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Calculation
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