par Cheng, Daojian ;Lan, Jianhui;Wang, Wenchuan;Cao, Dapeng
Référence Surface science, 603, 6, page (881-886)
Publication Publié, 2009-03
Article révisé par les pairs
Résumé : A theoretical method, which combines the first-principle calculations and a canonical Monte Carlo (CMC) simulation, was used to study the structures of Au clusters with sizes of 25-54 atoms supported on the MgO(1 0 0) surface. Based on a potential energy surface (PES) fitted to the first-principle calculations, an effective approach was derived to model the Au-MgO(1 0 0) interaction. The second moment approximation to the tight-binding potential (TB-SMA) was used to model the Au-Au interactions in the CMC simulation. It is found that the Au clusters with sizes of 25-54 atoms supported on the MgO(1 0 0) surface possess an ordered layered fcc epitaxial structure. © 2009 Elsevier B.V. All rights reserved.