scholarly journals Molecule-surface interaction from van der Waals-corrected semilocal density functionals: The example of thiophene on transition-metal surfaces

2020 ◽  
Vol 4 (2) ◽  
Author(s):  
Santosh Adhikari ◽  
Hong Tang ◽  
Bimal Neupane ◽  
Adrienn Ruzsinszky ◽  
Gábor I. Csonka
Keyword(s):  
Transition Metal ◽  
Metal Surfaces ◽  
Van Der Waals ◽  
Surface Interaction ◽  
Density Functionals ◽  
Transition Metal Surfaces ◽  
Molecule Surface

scholarly journals Designing new SRP density functionals including non-local vdW-DF2 correlation for H2 + Cu(111) and their transferability to H2 + Ag(111), Au(111) and Pt(111)

2021 ◽  
Author(s):  
Egidius W. F. Smeets ◽  
Geert-Jan Kroes
Keyword(s):  
Transition Metal ◽  
Metal Surfaces ◽  
Accurate Description ◽  
Density Functionals ◽  
Local Correlation ◽  
Transition Metal Surfaces ◽  
Non Local

Non-local correlation is a key ingredient for a chemically accurate description of hydrogen interacting with transition metal surfaces.

scholarly journals Robustness of surface activity electronic structure-based descriptors of transition metals

2018 ◽  
Vol 20 (31) ◽  
pp. 20548-20554 ◽  
Author(s):  
Lorena Vega ◽  
Biel Martínez ◽  
Francesc Viñes ◽  
Francesc Illas
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Transition Metals ◽  
Coordination Number ◽  
Surface Activity ◽  
Metal Surfaces ◽  
Surface States ◽  
Density Functionals ◽  
Direct Relation ◽  
Transition Metal Surfaces

The d-band centre comes back from the dead being the most consistent of the main electronic descriptors, due to its excellent transferability between five density functionals. The robustness previously observed for bulk is here evaluated for transition metal surfaces and if large surface states are not involved, a direct relation with the coordination number is disclosed.

Comparison of the Performance of van der Waals Dispersion Functionals in the Description of Water and Ethanol on Transition Metal Surfaces

2018 ◽  
Vol 122 (3) ◽  
pp. 1577-1588 ◽  
Author(s):  
Rafael L. H. Freire ◽  
Diego Guedes-Sobrinho ◽  
Adam Kiejna ◽  
Juarez L. F. Da Silva
Keyword(s):  
Transition Metal ◽  
Metal Surfaces ◽  
Van Der Waals ◽  
Transition Metal Surfaces
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