English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces

MPS-Authors
/persons/resource/persons32734

Ruiz Lopez,  Victor Gonzalo
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons21814

Liu,  Wei
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22175

Tkatchenko,  Alexandre
Theory, Fritz Haber Institute, Max Planck Society;

External Resource
No external resources are shared
Fulltext (public)

PhysRevB.93.035118.pdf
(Publisher version), 2MB

Supplementary Material (public)
There is no public supplementary material available
Citation

Ruiz Lopez, V. G., Liu, W., & Tkatchenko, A. (2016). Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces. Physical Review B, 93(3): 035118. doi:10.1103/PhysRevB.93.035118.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0029-3035-8
Abstract
Modeling the adsorption of atoms and molecules on surfaces requires ecient electronic structure methods that are able to capture both covalent and non-covalent interactions in a reliable manner. In order to tackle this problem, we have developed a method within density-functional theory (DFT) to model screened van der Waals interactions (vdW) for atoms and molecules on surfaces (the so-called DFT+vdWsurf method). The relatively high accuracy of the DFT+vdWsurf method in the calculation of both adsorption distances and energies, as well as the high degree of its reliability across wide range of adsorbates, indicates the importance of the collective electronic ects within the extended substrate for the calculation of the vdW energy tail. We examine in detail the theoretical background of the method and assess its performance for adsorption phenomena including the physisorption of Xe on selected close-packed transition metal surfaces and 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on Au(111). We also address the performance of DFT+vdWsurf in the case of non-close-packed surfaces by studying the adsorption of Xe on Cu(110) and the interfaces formed by the adsorption of a PTCDA monolayer on the Ag(111), Ag(100), and Ag(110) surfaces. We conclude by discussing outstanding challenges in the modeling of vdW interactions for studying atomic and molecular adsorbates on inorganic substrates.