scholarly journals Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies

2003 ◽  
Vol 68 (7) ◽  
Author(s):  
Zhao-Xu Chen ◽  
Konstantin M. Neyman ◽  
Aleksey B. Gordienko ◽  
Notker Rösch
Keyword(s):  
Surface Structure ◽  
Density Functional ◽  
Slab Model ◽  
Structure And Stability ◽  
Model Studies

A Density Functional Study of the Structure and Stability of CrF4, CrF5, and CrF6

1996 ◽  
Vol 35 (5) ◽  
pp. 1305-1309 ◽  
Author(s):  
L. G. Vanquickenborne ◽  
A. E. Vinckier ◽  
K. Pierloot
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Structure And Stability

scholarly journals Morphology and surface structure of cubic BaTiO3 using first-principles density functional theory

2013 ◽  
Vol 121 (1416) ◽  
pp. 611-613 ◽  
Author(s):  
Masanobu NAKAYAMA ◽  
Shota HOTTA ◽  
Tomoaki NAKAMURA ◽  
Toshihiro KASUGA
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory

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...

Insights from Density Functional Theory Calculations into the Effects of the Adsorption and Dissociation of Water on the Surface Properties of Zinc Diphosphide (ZnP2) Nanocrystals

2021 ◽  
Author(s):  
Barbara Farkas ◽  
Aleksandar Zivkovic ◽  
Veikko Uahengo ◽  
Nelson Yaw Dzade ◽  
Nora Henriette De Leeuw
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Surface Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Photovoltaic Applications ◽  
Zinc Diphosphide ◽  
Adsorption And Dissociation

Zinc phosphides (ZnP2 and Zn3P2) are emerging absorber materials for photovoltaic applications owing to their abundancy and non-toxic nature. Herein, we provide a comprehensive characterisation of the surface structure, composition,...

Sign in / Sign up

Export Citation Format

Share Document