Institute of Computational and Theoretical Studies
Adsorbate-induced reconstruction by C60 on close-packed metal surfaces: Mechanism for different types of reconstruction
Recent studies reveal that reconstruction of close-packed metal surfaces induced by C 60 adsorption is the rule rather than the exception. Two types of reconstruction are reported for C 60 on different surfaces: (1) C 60 sinks into a 7-atom hole, such as on Cu(111); and (2) C 60 sits over a 1-atom hole, such as on Ag(111) and Pt(111). An explanation for the preferred reconstruction type for different metals has been lacking. Here, we propose a criterion that predicts which reconstruction type should be expected: Namely, the formation of a 1- or 7-atom hole is determined only by the substrate geometric structure, including the surface lattice constant and the interlayer spacing; remarkably, the reconstruction type appears not to depend on the substrate electronic structure. Our intuitive geometrical explanation is validated by comparative first-principles calculations of the energetics of C 60 on Cu(111), Ru(0001), Pt(111), and Ag(111) surfaces, listed here with increasing surface lattice constant. This provides a uniform explanation for the different reconstruction types that are observed experimentally for C 60 on different close-packed metal surfaces. Moreover, our results provide a better explanation for the decomposition behavior of C 60 on Ru(0001). © 2012 American Physical Society.
Source Publication Title
Physical Review B - Condensed Matter and Materials Physics
American Physical Society
Link to Publisher's Edition
Shi, Xing-Qiang, Michel A. Van Hove, and Rui-Qin Zhang. "Adsorbate-induced reconstruction by C60 on close-packed metal surfaces: Mechanism for different types of reconstruction." Physical Review B - Condensed Matter and Materials Physics 85.7 (2012).