First-principles study of Mn3 adsorbed on Au(111) and Cu(111) surfaces.

A theoretical study of the Mn trimer adsorbed on the noble metal surfaces Au(111) and Cu(111) is reported. The calculations were performed using first-principles methods within the density functional theory and the generalized gradient approximation in the collinear and non-collinear magnetic phases. The system was modeled by considering a surface unit cell of 25 atoms to improve the trimer's isolation on the surface. We evaluated the trimer as a linear chain and forming triangular structures. The triangular trimer can be adsorbed in two possible configurations, above an empty surface triangle site (Δ) or on a triangle with a surface atom at the center in a hexagonal structure (H). The difference is the coordination of the Mn with surface atoms. We studied the antiferromagnetic (AF), ferromagnetic (FM), and non-collinear (NC) magnetic cases. As a result, the lowest energy configuration on both metals is the AFΔ configuration, which has an isosceles triangle shape. In comparison, the NC and the FM configurations adopt an equilateral geometry. The same trend was observed for the H configurations, but they are less bonded. The results are supported by calculating the spin-polarized electronic structure and the electronic charge transfer. Finally, we computed the energy barriers that inhibit the transformation of the linear chain to a delta Mn trimer on both substrates.

First-principles study of Ni adatom migration on graphene with vacancies.

A theoretical study based on first-principles calculations about the interaction and diffusion of Ni atoms on pristine graphene and graphene with a single vacancy is presented. In the first case, we explored the structural changes due to the adsorption of Ni on graphene and the effects on the electronic structure. In the case of graphene with a vacancy, we analyzed the impact of the adsorbed Ni atom on the distortion of the graphene structure and how it depends on the distance from the graphene defect. In the analysis, we observed the changes in the electron localization function and the charge density. By knowing the interaction map of Ni with graphene, and the structural changes of the network, we performed energy barrier calculations within the climbing image nudged elastic band methodology to study the nickel diffusion. Finally, we explored how the vacancy and structural distortions affect the minimum energy paths and the saddle points for nickel moving away, around, and towards the vacancy.

Growth of Ni nanoclusters on irradiated graphene: a molecular dynamics study.

We studied the soft landing of Ni atoms on a previously damaged graphene sheet by means of molecular dynamics simulations. We found a monotonic decrease of the cluster frequency as a function of its size, but few big clusters comprise an appreciable fraction of the total number of Ni atoms. The aggregation of Ni atoms is also modeled by means of a simple phenomenological model. The results are in clear contrast with the case of hard or energetic landing of metal atoms, where there is a tendency to form mono-disperse metal clusters. This behavior is attributed to the high diffusion of unattached Ni atoms, together with vacancies acting as capture centers. The findings of this work show that a simple study of the energetics of the system is not enough in the soft landing regime, where it is unavoidable to also consider the growth process of metal clusters.