72 citations · 159 across the 5 of their papers we have counts for
5 papers
Hybrid cluster-expansion and density-functional-theory approach for optical absorption in TiO2
O. Vänskä, M. Ljungberg, P. Springer +3
A combined approach of first-principles density-functional calculations and the systematic cluster-expansion scheme is presented. The dipole, quadrupole, and Coulomb matrix element…
On the Mechanical and Electronic Properties of Thiolated Gold Nanocrystals
K. Smaali, S. Desbief, G. Foti +7
We present a quantitative exploration, combining experiment and simulation, of the mechanical and electronic properties, as well as the modifications induced by an alkylthiolated c…
Magnetism of Covalently Functionalized Carbon Nanotubes
Elton J. G. Santos, D. Sanchez-Portal, A. Ayuela
We investigate the electronic structure of carbon nanotubes functionalized by adsorbates anchored with single C-C covalent bonds. We find that, despite the particular adsorbate, a…
Role of elastic scattering in electron dynamics at ordered alkali overlayers on Cu(111)
C. Corriol, V. M. Silkin, D. Sanchez-Portal +7
Scanning tunneling spectroscopy of p(2x2) Cs and Na ordered overlayers on Cu(111) reveals similar line widths of quasi two-dimensional quantum well states despite largely different…
Atomic layering at the liquid silicon surface: a first- principles simulation
G. Fabricius, E. Artacho, D. Sanchez-Portal +3
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to…