86 citations · 205 across the 12 of their papers we have counts for
12 papers
Tuning the workfunction of ZnO through surface doping with Mn from first-principles simulations
Andreas Douloumis, Nikolaos R. E. Vrithias, Nikos Katsarakis +2
Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorpt…
Machine Learning for the edge energies of high symmetry Au nanoparticles
Emmanouil Pervolarakis, Georgios A. Tritsaris, Phoebus Rosakis +1
We present data-driven simulations for gold nanostructures, and develop a model that links total energy to geometrical features of the particle, with the ultimate goal of deriving…
From Order to Disorder of Alkanethiol SAMs on Complex Au (211), (221) and (311) Surfaces: Impact of the Substrate
Dimitrios Stefanakis, Vagelis Harmandaris, Georgios Kopidakis +1
We investigate the impact of the substrate on the structural properties and the morphology of alkanethiol self-assembled monolayers (SAMs) on gold, using first principles calculati…
Stability of metallic edges and Fermi-level pinning in transition-metal dichalcogenide nanoribbons
Daphne Davelou, Georgios Kopidakis, Efthimios Kaxiras +1
Nanoribbons of MoS present a unique electronic structure that consists of a semiconducting bulk bounded by metallic edges; same holds for other Transition-Metal Dichalcogenides…
First-principles atomistic Wulff constructions for gold nanoparticles
Georgios D. Barmparis, Ioannis N. Remediakis
We present a computational study for the equilibrium shape of gold nanoparticles. By linking extensive quantum-mechanical calculations, based on Density-Functional Theory (DFT) to…
Carbon-based nanostructured composite films: elastic, mechanical and optoelectronic properties derived from computer simulations
Maria Fyta, Christos Mathioudakis, Ioannis N. Remediakis +1
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon m…