Elucidating the dynamical equilibrium of C60 molecules on Ag(111)

K. Pussi, H. I. Li, Heekeun Shin, L. N. Serkovic Loli, A. K. Shukla, J. Ledieu, V. Fournée, L. L. Wang, S. Y. Su, K. E. Marino, M. V. Snyder, and R. D. Diehl
Phys. Rev. B 86, 205406 – Published 5 November 2012
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Abstract

We have used scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), and density functional theory (DFT) to elucidate the structure and thermodynamics of the (23 × 23)R30° phase of C60 on Ag(111), which consists of a mixture of molecules in two different site/orientation states. The structure analysis identifies the two types of molecules as (1) sitting on a vacancy with a hexagon face down and (2) sitting on a top site with a C-C bond down. The molecules flip between the two states at a temperature-dependent rate. We show using a thermodynamic analysis that the two states differ by 0.07 eV and are separated by an energy barrier of 0.84 eV. Their dynamical equilibrium involves the diffusion of surface vacancies between C60 molecules, producing spatially and temporally correlated flipping events.

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  • Received 17 August 2012

DOI:https://doi.org/10.1103/PhysRevB.86.205406

©2012 American Physical Society

Authors & Affiliations

K. Pussi1, H. I. Li2, Heekeun Shin2, L. N. Serkovic Loli3, A. K. Shukla3, J. Ledieu3, V. Fournée3, L. L. Wang4, S. Y. Su2, K. E. Marino2, M. V. Snyder2, and R. D. Diehl2

  • 1Department of Mathematics and Physics, Lappeenranta University of Technology, P.O. Box 20 FIN-53851 Lappeenranta, Finland
  • 2Department of Physics, Penn State University, University Park, Pennsylvania 16802, USA
  • 3Institut Jean Lamour, UMR 7198 CNRS - Université de Lorraine, Parc de Saurupt, 54042 Nancy Cedex, France
  • 4Division of Materials Science & Engineering, Ames Laboratory, Ames, Iowa 50011, USA

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Issue

Vol. 86, Iss. 20 — 15 November 2012

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