Comparison of electronic and geometric structures of nanotubes with subnanometer diameters: A density functional theory study

2007 ◽  
Vol 76 (7) ◽  
Author(s):  
C. Kamal ◽  
Aparna Chakrabarti
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Geometric Structures ◽  
Functional Theory ◽  
Electronic And Geometric Structures

scholarly journals Ni on the CeO2(110) and (100) surfaces: adsorption vs. substitution effects on the electronic and geometric structures and oxygen vacancies

2016 ◽  
Vol 18 (16) ◽  
pp. 11139-11149 ◽  
Author(s):  
W. Q. Li ◽  
S. Goverapet Srinivasan ◽  
D. R. Salahub ◽  
T. Heine
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Substitution Effects ◽  
Geometric Structures ◽  
Functional Theory ◽  
Ceria Catalysts ◽  
Electronic And Geometric Structures

We report density functional theory (DFT) calculations of the interactions of both Ni adsorbate and substitutional dopant with the ceria (110) and (100) surfaces to explain the origin of the activity of Ni/ceria catalysts.

scholarly journals Structure and properties of intrinsic and extrinsic defects in black phosphorus

Nanoscale ◽  
2018 ◽  
Vol 10 (41) ◽  
pp. 19536-19546 ◽  
Author(s):  
Julian Gaberle ◽  
Alexander L. Shluger
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Black Phosphorus ◽  
Structure And Properties ◽  
Geometric Structures ◽  
Functional Theory ◽  
Extrinsic Defects ◽  
Hybrid Density Functional ◽  
Electronic And Geometric Structures

The electronic and geometric structures of a range of intrinsic and extrinsic defects in black phosphorus (BP) are calculated using Density Functional Theory (DFT) and a hybrid density functional.

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