Transition Metal (TM) atoms adsorption on γ-graphyne is here studied to unravel the
electronic and magnetic properties tuning of this 2D carbon allotrope, with possible …

CO adsorption on Cu (100),(110), and (111) surfaces has been extensively studied using
Kohn–Sham density functional theory calculations. A holistic analysis of adsorption …

The so-called CO/Pt (111) puzzle, the experimentally demonstrated preference of CO to
adsorb on the top site on the Pt (111) surface rather than the 3-fold hollow sites predicted by …

We have developed an instrument that uses photolysis of hydrogen halides to produce
nearly monoenergetic hydrogen atom beams and Rydberg atom tagging to obtain accurate …

Layered perovskites open a plethora of possibilities for tuning organometallic halide
perovskite (OMHP) properties via the incorporation of larger organic cations. Promising …

Based on density functional theory (DFT) calculations that include an empirical van der
Waals interaction, we propose a layered hexagonal phase of bulk GeP and GeAs that is …

The influence of substrate steps on the bottom-up synthesis of atomically precise graphene
nanoribbons (GNRs) on an Au (111) surface is investigated. Straight surface steps are found …

A new family of two-dimensional carbon allotropes is presented, based on graphene stripes
linked to each other by acetylenic connections. The large amount of allowed connectivities …

In this work we use density functional theory (DFT) calculations to benchmark empirical
potentials for the interaction between nickel and sp 2 bonded carbon nanoparticles. These …

Integrating graphene into electronic devices requires support by a substrate and contact with
metal electrodes. Ab initio calculations at the level of density functional theory are performed …