3 papers
physics.comp-ph2020
Machine Learning with bond information for local structure optimizations in surface science
Estefanía Garijo del Río, Sami Kaappa, José A. Garrido Torres +2
Local optimization of adsorption systems inherently involves different scales: within the substrate, within the molecule, and between molecule and substrate. In this work, we show…
physics.atm-clus2018
From Molecular to Metallic Gold Nanoparticles: The Role of Nanocrystal Symmetry in the Crossover Region
Sami Malola, Sami Kaappa, Hannu Hakkinen
Bulk gold is a good metal, i.e., conductor of electricity and heat, due to its delocalized electron density that can respond to extremely small external perturbations such as elect…
physics.atm-clus2018
Point Group Symmetry Analysis of the Electronic Structure of Bare and Protected Metal Nanocrystals
Sami Kaappa, Sami Malola, Hannu Häkkinen
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands,…