Density functional calculations of electronic structure, geometric structure and stability for molecular manganese sulfide clusters

1997 ◽  
pp. 2563-2576 ◽  
Author(s):  
Ian G. Dance ◽  
Keith J. Fisher
Keyword(s):  
Electronic Structure ◽  
Geometric Structure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Manganese Sulfide ◽  
Structure And Stability ◽  
Sulfide Clusters

First-principles insights into ammonia decomposition on MoN (0001) surface

2021 ◽  
Author(s):  
kun yuan ◽  
pengju hao ◽  
Xiaolin Li ◽  
Yang Zhou ◽  
jiangbo zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Surface Energy ◽  
Geometric Structure ◽  
First Principles ◽  
Density Functional ◽  
Slab Model ◽  
Ammonia Adsorption ◽  
Functional Theory ◽  
Dehydrogenation Mechanism

Density functional theory (DFT) and periodic slab model were used to study the geometric structure, electronic structure and dehydrogenation mechanism of ammonia adsorption on MoN (0001) surface. The surface energy...

Effect of skeleton conformation on the electronic structure of 50% Ti substituted polysilanes from density functional calculations

2015 ◽  
Vol 202 ◽  
pp. 98-102
Author(s):  
Asanee Somdee ◽  
Malliga Suewattana ◽  
Asawin Sinsarp ◽  
Withoon Chunwachirasiri
Keyword(s):  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional
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