Max Ramírez

TL;DR: The zero-temperature minimal energy structure of small free-standing Pd clusters, their characteristics and their magnetic configurations are investigated, and it is found that the minimal energy configurations are not necessarily associated with high symmetry of the atomic arrangement.

TL;DR: A search scheme which preserves as large a diversity as allowed by the use of phenomenological potentials, generating in an unbiased fashion a bank of configurations to be explored, and the main conclusion is that unbiased search quite often leads to rather unexpectedly low symmetry configurations, which turn out to be the lowest energy ones within the scheme.

TL;DR: In this article, a single gold atom and a gold cluster are investigated by means of ab initio techniques using density functional theory molecular dynamics (DFT-MD), analyzed in detail, and compared with previous work, which was carried out using phenomenological potentials and classical molecular dynamics.

TL;DR: Oxygen incorporation yields an Al2O3 nanoparticle with a Janus-like morphology that is able to incorporate oxygen into its structure and behave like aJanus- like nanoparticle.