Soft landing of metal clusters on graphite: a molecular dynamics study

Abstract

Structure and stability of 3 nm size Ag$_{887}$, Au$_{887}$ and Ti$_{787}$ clusters deposited on graphite under soft-landing conditions ($\sim 10^{-3}- 10^0$ eV per atom) are studied by means of molecular dynamics simulations. Parameters for the cluster-surface interaction are derived from complementary ab initio calculations. We found that the shape of clusters on the surface is governed by their elemental composition and depends also on the initial cluster structure and landing conditions. At deposition energies below 0.1 eV/atom, the Ag$_{887}$ cluster acquires an ellipsoidal shape, while Au$_{887}$ and Ti$_{787}$ clusters transform into oblate and prolate truncated spheroids, respectively, due to stronger adhesion to graphite. The clusters flatten over the surface and eventually disintegrate as the deposition energy increases. Simulation results reveal that Ag$_{887}$ and Au$_{887}$ fragment at about $0.75 - 1.0$ eV/atom whereas higher energy of about 3 eV/atom is required for the fragmentation of Ti$_{787}$. The contact angle, contact radius and height of the clusters as functions of deposition energy are determined from fitting the positions of cluster surface atoms with a surface equation. The dependence of these parameters on the internal energy of the clusters is also analyzed.