Structural relaxations of Cu vicinals

Yildirim H., Durukanoglu S.

SURFACE SCIENCE, vol.557, pp.190-200, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 557
  • Publication Date: 2004
  • Doi Number: 10.1016/j.susc.2004.03.035
  • Journal Name: SURFACE SCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.190-200
  • Istanbul Technical University Affiliated: No


We have studied multilayer and atomic relaxations of vicinal (regularly stepped or high Miller index) surfaces of Cu with loosely and tightly packed step-edges, using many-body and semi-empirical interaction potential obtained from the embedded atom method, For all investigated surfaces, except for Cu(3 1 1), the calculated multilayer relaxations reveal non-uniform damping magnitudes in interlayer relaxations. Furthermore, we find that the vicinals with wider terrace width display quite different characteristics in the multilayer relaxations compared to the vicinals with narrower terrace width. We also investigate the local atomic relaxations around step and trace the atomic shifts to the changes in the associated local force fields, compared to those in the bulk. (C) 2004 Elsevier B.V. All rights reserved.