Our first paper of 2017 “Atomic Adsorption on Nitrogenated Holey Graphene” has just been accepted for publication in The Journal of Physical Chemistry C.
In this work we employ first principles calculations and a hybrid Quantum Mechanics:Molecular Mechanics method (ONIOM) to investigate the adsorption of H, B, and O on nitrogenated holey graphene (NHG). It is a novel 2D material with C2N stoichiometry which has been recently synthesized in the group of Prof. Jong-Beom Baek at the Ulsan National Institute of Science and Technology in Korea. We find that H and B prefer to adsorb on top of a nitrogen atom, while O prefers to adsorb on top of a carbon-carbon bond. We show that the electronic structure of NHG changes due to the presence of adatoms, with the appearance of midgap states, close to the Fermi level. In the case of NHG+H and NHG+B we observe the appearance of a finite magnetic moment, related to the midgap states, which could give rise to a magnetoresistance effect.
The manuscript is a product of my first postdoc supervision, developed by Dr. Raphael M. Tromer at UFRN since early 2016. It also includes collaboration with Prof. M.G.E. da Luz (UFPR) and Prof. Mauro S. Ferreira (Trinity College Dublin). Computational resources for this project were provided by the High Performance Computing Center (NPAD) at UFRN and Laboratorio Central de Processamento de Alto Desempenho (LCPAD) at UFPR.
This is another chemistry first for me: it is my first paper as senior author in a physical chemistry journal. Can I call myself a chemical physicist now? Really?