Institute of Computational and Theoretical Studies
Detailed low-energy electron diffraction analysis of the (4 × 4) surface structure of C60 on Cu(111): Seven-atom-vacancy reconstruction
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. © 2012 American Physical Society.
Source Publication Title
Physical Review B - Condensed Matter and Materials Physics
American Physical Society
Xu, Geng, Xing-Qiang Shi, R. Q. Zhang, Woei Wu Pai, H. T. Jeng, and M. A. Van Hove. "Detailed low-energy electron diffraction analysis of the (4 × 4) surface structure of C60 on Cu(111): Seven-atom-vacancy reconstruction." Physical Review B - Condensed Matter and Materials Physics 86.7 (2012).