par Barcaro, Giovanni;Fortunelli, Alessandro;Zhu, Beien ;Hou, Marc
Référence Computational materials science, 63, page (303-311)
Publication Publié, 2012-10
Article révisé par les pairs
Résumé : A Morse potential is designed to depict the interaction of carbon clusters with the perfect Ni(1 1 1) surface. This potential is fitted to a dataset obtained via DFT calculations and accounts for the carbon-carbon coordination dependence of the C-Ni interaction. The dynamics of carbon clusters on a rigid Ni(1 1 1) lattice is then studied in the presence of a homogeneous carbon source, simulating recent experiments on low-temperature clustering of carbon species by diffusion on an infinite and perfect Ni(1 1 1) surface. Carbon chains are predicted to grow with only limited cross-linking. It is suggested that an additional mechanism might be needed to convert carbon chains into a graphene sheet. © 2012 Elsevier B.V. All rights reserved.