Atomic carbon adsorption on Ni₃₈/Co₃₈ clusters and three low-index Ni/Co surfaces: a density functional theory study

Abstract

An investigation of the adsorption of carbon atoms on Ni and Co models including Ni₃₈/Co₃₈ clusters and Ni/Co (100), (111) and (110) surfaces using the density functional theory is described. The carbon atoms adsorbed on Ni models and those on Co models were compared in terms of binding energy and bond length. Also, the density of electronic states and the electron density distributions in carbon atoms adsorbed on the Ni and Co surfaces were investigated. The preferred sites for carbon adsorption were obtained, while the reconstruction of Ni and Co during the process of carbon adsorption was observed. The results revealed that the (100) hollow sites in Ni and Co models were preferred for carbon adsorption, while the adsorption capacity of the Ni₃₈ cluster was higher than that of the Co₃₈ cluster.

Keywords:

• Projector augmented wave
• Carbon adsorption
• Nanoclusters
• Low-index surfaces