Theoretical study of photoisomerization of azobenzene derivatives on Au(111)

ORAL

Abstract

Azobenzene and its various substituted derivatives are organic molecules that can be made to photoisomerize reversibly in solution between the \textit{cis} and \textit{trans} isomers. Scanning tunneling microscopy (STM) experiments have recently shown that photoisomerization is also possible in vacuum on a Au(111) surface. We use \textit{ab initio} pseudopotential density-functional theory to confirm and analyze the experimental results by simulating STM images of the isomers, and we also study how the molecules adsorb on the surface and why some azobenzene derivatives can photoisomerize on the surface while others cannot.

*This work was supported by National Science Foundation Grant No. DMR04-39768, by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, and by an NSF Graduate Research Fellowship. Computational resources have been provided by NERSC and NPACI.

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Authors

  • David Strubbe

    • Dept. of Physics, UC Berkeley ; Mat. Sci. Div, Lawrence Berkeley Natl. Lab
    • Department of Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • University of California at Berkeley

  • Matthew J. Comstock

    • Department of Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Niv Levy

    • Department of Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Armen Kirakosian

    • Dept. of Physics, UC Berkeley ; Mat. Sci. Div, Lawrence Berkeley Natl. Lab
    • Department of Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Jongweon Cho

    • Dept. of Physics, UC Berkeley ; Mat. Sci. Div, Lawrence Berkeley Natl. Lab
    • Department of Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • University of California at Berkeley

  • Michael F. Crommie

    • Department of Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Steven Louie

    • Molecular Foundry, Lawrence Berkeley National Laboratory and Department of Physics, University of California at Berkeley
    • Dept of Physics UC Berkeley, The Molecular Foundry LBNL, Mat Sci Div LBNL
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
    • UC Berkeley, Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • University of California at Berkeley
    • University of California, Berkeley \& Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory