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4 papers · 2 filters
Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure
Jesper Kleis, Bengt I. Lundqvist, David C. Langreth +1
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (…
Molecular Dynamics Study of the Catalyst Particle Size Dependence on Carbon Nanotube Growth
Feng Ding, Arne Rosen, Kim Bolton
The molecular dynamics method, based on an empirical potential energy surface, was used to study the effect of catalyst particle size on the growth mechanism and structure of singl…
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…
Vibrational assignments and line shapes in inelastic tunnelling spectroscopy: H on Cu(100)
Sami Paavilainen, Mats Persson
We have carried out a computational study of the inelastic electron tunneling spectrum (IETS) of the two vibrational modes of a single hydrogen atom on a Cu(100) surface in a scann…