72 citations · 95 across the 2 of their papers we have counts for
7 papers · 1 filter
Nature of Versatile Chemisorption on TiC(111) and TiN(111) Surfaces
Carlo Ruberto, Aleksandra Vojvodic, Bengt I. Lundqvist
Density-functional calculations on the polar TiX(111) (X = C, N) surfaces show (i) for clean surfaces, strong Ti3d-derived surface resonances (SR's) at the Fermi level and X2p-deri…
Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite
Svetla D. Chakarova Kack, Elsebeth Schroder, Bengt I. Lundqvist +1
It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in elect…
Nature of Chemisorption on Titanium Carbide and Nitride
Carlo Ruberto, Aleksandra Vojvodic, Bengt I. Lundqvist
Extensive density-functional calculations are performed to understand atomic chemisorption on the TiC(111) and TiN(111) surfaces, in particular the calculated pyramid-shaped trends…
Trends in Atomic Adsorption on Titanium Carbide and Nitride
Aleksandra Vojvodic, Carlo Ruberto, Bengt I. Lundqvist
Extensive density-functional calculations on atomic chemisorption of H, B, C, N, O, F, Al, Si, P, S, and Cl on the polar TiC(111) and TiN(111) yield similar adsorption trends for t…
Nature of Adsorption on TiC(111)
Carlo Ruberto, Bengt I. Lundqvist
Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface…
Van der Waals Density Functional for General Geometries
M. Dion, H. Rydberg, E. Schroder +2
A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometr…