Identifying Multiple Configurations of Complex Molecules in Dynamical Processes: Time Resolved Tunneling Spectroscopy and Density Functional Theory Calculation

Q. Liu, Y. Y. Zhang, N. Jiang, H. G. Zhang, L. Gao, S. X. Du, and H.-J. Gao
Phys. Rev. Lett. 104, 166101 – Published 22 April 2010
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We report for the first time a new methodology to determine molecular configurations of a large molecular complex in a dynamical process on a metal surface by combining time-resolved tunneling spectroscopy (It) and density functional theory calculation (DFT). Two examples, (tBu)4ZnPc and FePc, representing molecular rotation and lateral diffusion on Au(111) surfaces, respectively, were applied to demonstrate our method. Through analysis of statistical occupation time for each configuration, the molecular configuration numbers and energy differences between different configurations of these molecular systems could be unambiguously determined. These experimental results are further compared with DFT calculation to determine corresponding molecular configurations. Importantly, through the spatial It mapping, valuable insights of molecular surface diffusion paths are obtained.

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  • Received 26 October 2009


©2010 American Physical Society

Authors & Affiliations

Q. Liu, Y. Y. Zhang, N. Jiang, H. G. Zhang, L. Gao, S. X. Du, and H.-J. Gao*

  • Institute of Physics, Chinese Academy of Sciences, Post Office Box 603, Beijing 100190, China

  • *

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Vol. 104, Iss. 16 — 23 April 2010

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