scholarly journals Density functional study on the stability and electronic structure of single layer Si6H4Ph2

2012 ◽  
Vol 61 (24) ◽  
pp. 246801
Author(s):  
Song Jian ◽  
Li Feng ◽  
Deng Kai-Ming ◽  
Xiao Chuan-Yun ◽  
Kan Er-Jun ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Single Layer ◽  
Functional Study ◽  
Density Functional Study ◽  
The Stability

Nitrogen-doped carbon supports with terminated hydrogen and their effects on active gold species: a density functional study

2014 ◽  
Vol 16 (46) ◽  
pp. 25498-25507 ◽  
Author(s):  
Junjie Gu ◽  
Qian Du ◽  
You Han ◽  
Zhenghua He ◽  
Wei Li ◽  
...  
Keyword(s):  
Valence State ◽  
Density Functional ◽  
Functional Study ◽  
Carbon Supports ◽  
Acetylene Hydrochlorination ◽  
Density Functional Study ◽  
Nitrogen Doped ◽  
Doped Graphene ◽  
The Stability ◽  
Nitrogen Doped Carbon

The stabilities of gold species on N-doped graphene increase with its valence state. Au2Cl6 interacts preferentially with HCl on N-doped supports, enhancing the stability of Au catalysts for acetylene hydrochlorination.

Geometrical and Electronic Structure of the Pt7Cluster:  A Density Functional Study

2004 ◽  
Vol 108 (17) ◽  
pp. 3806-3812 ◽  
Author(s):  
Wei Quan Tian ◽  
Maofa Ge ◽  
B. R. Sahu ◽  
Dianxun Wang ◽  
Toshiki Yamada ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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