Adsorption of Rare-Gas Atoms and Water on Graphite and Graphene by van der Waals-Corrected Density Functional Theory

2011 ◽  
Vol 115 (9) ◽  
pp. 3695-3702 ◽  
Author(s):  
A. Ambrosetti ◽  
P. L. Silvestrelli
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Rare Gas ◽  
Functional Theory ◽  
Rare Gas Atoms

scholarly journals Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory

2012 ◽  
Vol 85 (16) ◽  
Author(s):  
Pier Luigi Silvestrelli ◽  
Alberto Ambrosetti ◽  
Sonja Grubisiĉ ◽  
Francesco Ancilotto
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Rare Gas ◽  
Functional Theory ◽  
Rare Gas Atoms

Tuning the Schottky barrier height in a multiferroic In2Se3/Fe3GeTe2 van der Waals heterojunction

Nanoscale ◽  
2021 ◽  
Author(s):  
Maria Javaid ◽  
Patrick David Taylor ◽  
Sherif Abdulkader Tawfik ◽  
Michelle Jeanette Sapountzis Spencer
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Schottky Barrier ◽  
Barrier Height ◽  
Density Functional ◽  
Schottky Barrier Height ◽  
Van Der Waals ◽  
Ferroelectric Material ◽  
Functional Theory ◽  
Significant Interest

The ferroelectric material In2Se3 is currently of significant interest due to its built-in polarisation characteristics that can significantly modulate its electronic properties. Here we employ density functional theory to determine...

scholarly journals Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

2020 ◽  
Vol 22 (14) ◽  
pp. 7577-7585 ◽  
Author(s):  
Florian R. Rehak ◽  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Metal Organic Frameworks ◽  
Many Body ◽  
Functional Theory ◽  
Metal Organic ◽  
The Many ◽  
Acidic Zeolites ◽  
Better Than

Contrary to common believe, for eight adsorption cases, neither D3 or TS are an improvement compared to D2 nor van der Waals functionals or dDsC. Only the many body approaches are slightly better than D2(Ne) which uses Ne parameters for Mg2+ ions.

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