Detailed low-energy electron diffraction analysis of the (4×4) surface structure of C 60 on Cu(111): Seven-atom-vacancy reconstruction

Geng Xu, Xing Qiang Shi, R. Q. Zhang, Woei Wu Pai*, H. T. Jeng, M. A. VAN HOVE

*Corresponding author for this work

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24 Citations (Scopus)


A detailed and exhaustive structural analysis by low-energy electron diffraction (LEED) is reported for the C 60-induced reconstruction of Cu(111), in the system Cu(111) + (4 × 4)-C 60. A wide LEED energy range allows enhanced sensitivity to the crucial C 60-metal interface that is buried below the 7-Å-thick molecular layer. The analysis clearly favors a seven-Cu-atom vacancy model (with Pendry R-factor R p = 0.376) over a one-Cu-atom vacancy model (R p = 0.608) and over nonreconstructed models (R p = 0.671 for atop site and R p = 0.536 for hcp site). The seven-Cu-atom vacancy forms a (4 × 4) lattice of bowl-like holes. In each hole, a C 60 molecule can nestle by forming strong bonds (shorter than 2.30 Å) between 15 C atoms of the molecule and 12 Cu atoms of the outermost and second Cu layers.

Original languageEnglish
Article number075419
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number7
Publication statusPublished - 8 Aug 2012

Scopus Subject Areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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