Skip to main content
Open Access Publications from the University of California

Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory

  • Author(s): Johnston, K
  • Pekoz, R
  • Donadio, D
  • et al.

© 2015 Elsevier B.V.All rights reserved. Adsorption of aromatic molecules on surfaces is widely studied due to applications in molecular electronics. In this work, the adsorption of iodobenzene molecules on the Pt(111) surface has been studied using density functional theory. Iodobenzene molecules, with various numbers of iodine atoms, have two non-dissociative adsorption minima. One structure exhibits chemisorption between the ring and the surface (short-range) and the other structure exhibits chemisorption between the iodine ions and the surface (long-range). Both structures have a strong van der Waals interaction with the surface. In general, the adsorption energy increases as the number of iodine atoms increases. The dissociated structure of monoiodobenzene was investigated, and the dissociation barrier and the barrier between the short- and long-range states were compared.

Many UC-authored scholarly publications are freely available on this site because of the UC's open access policies. Let us know how this access is important for you.

Main Content
Current View