Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on Cu(111), (100) and (110) surfaces
Artikel i vetenskaplig tidskrift, 2012

Detailed physisorption data from experiment for the H2 molecule on low-index Cu surfaces challenge theory. Recently, density functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals (dispersion) forces. We show that the functional vdW-DF2 gives a potential-energy curve, potential-well energy levels and difference in lateral corrugation promisingly close to the results obtained by resonant elastic backscattering–diffraction experiments. The backscattering barrier is sensitive to the choice of exchange functional approximation. Further, the DFT-D3 and TS-vdW corrections to traditional DFT formulations are also benchmarked, and deviations are analyzed.

Författare

Kyuho Lee

Rutgers, The State University of New Jersey

Kristian Berland

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Mina Yoon

Oak Ridge National Laboratory

Stig Andersson

Göteborgs universitet

Elsebeth Schröder

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

Per Hyldgaard

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Bengt Lundqvist

Chalmers, Teknisk fysik, Material- och ytteori

Journal of Physics Condensed Matter

0953-8984 (ISSN)

Vol. 24 artikel nr 424213- 424213

Ämneskategorier

Oorganisk kemi

Fysikalisk kemi

Annan teknik

Övrig annan teknik

Atom- och molekylfysik och optik

Annan fysik

Teoretisk kemi

Nanoteknik

Den kondenserade materiens fysik

Styrkeområden

Nanovetenskap och nanoteknik

Energi

Materialvetenskap

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1088/0953-8984/24/42/424213