Constrained LDA ab-initio calculation of screening of charging energy in C60

ORAL

Abstract

Recent measurements and theoretical calculations of the electronic properties of C60 on metal substrates have shown that the electron-electron repulsion parameter U, which determines the coulomb blockade transport properties, is strongly screened in the presence of a metal susbtrate. Since standard Density Functional Theory calculations treat this charging energy in a mean field sense, it ignores the discreteness of the charge on the C60 that is critical to coulomb blockade. To account for the effect of the screened U in transport experiments we calculate the charging energy of C60 in a few environments using a constrained LDA approach and explore the implications for coulomb blockade transport phenomena. This work was supported by National Science Foundation Grant No. DMR04-39768 and by the Director, Office of Science, Office of Basic Energy Sciences, Division of Material Sciences and Engineering, U. S Department of Energy under Contract No. DE-AC03-76SF00098. Computational resources have been provided by DOE at the National Energy Research Scientific Computing Center(NERSC)

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Authors

  • Jay Sau

  • Jeffrey Neaton

    • The Molecular Foundry, Materials Sciences Division, Lawrence Berkeley National Laboratory
    • The Molecular Foundry, LBNL
    • The Molecular Foundry, Material Science Devision, Lawrence Berkeley National Laboratory, Berkeley CA 94720

  • Amy Khoo

    • Department of Physics UC Berkeley
    • Dept of Physics, UC Berkeley

  • Hyoung Choi

    • Institute of Physics and Applied Physics, Yonsei University, Seoul, Korea
    • Department of Physics, Yonsei University

  • Steven Louie

  • Marvin L. Cohen

    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Department of Physics UC Berkeley
    • UC Berkeley