4 papers
Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426
Jan Kloppenburg, Andreas Pedersen, Kari Laasonen +2
Icosahedral Au clusters with three and four shells of atoms are found to deviate significantly from the commonly assumed Mackay structures. By introducing additional atoms in the s…
Indirect Mechanism of Au adatom Diffusion on the Si(100) Surface
Alejandro Peña-Torres, Abid Ali, Michail Stamatakis +1
Calculations of the diffusion of a Au adatom on the dimer reconstructed Si(100)-2x1 surface reveal an interesting mechanism that differs significantly from a direct path between op…
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Yorick L. A. Schmerwitz, Aleksei V. Ivanov, Elvar Ö. Jónsson +2
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between st…
Simulations of the Electrochemical Oxidation of Pt Nanoparticles of Various Shapes
Björn Kirchhoff, Christoph Jung, Hannes Jónsson +2
The activity and stability of a platinum nanoparticle (NP) is not only affected by its size but additionally depends on its shape. To this end, simulations can identify structure-p…