http://dx.doi.org/10.1103/PhysRevB.85.075421">
 

Document Type

Journal Article

Department/Unit

Institute of Computational and Theoretical Studies

Title

Adsorbate-induced reconstruction by C60 on close-packed metal surfaces: Mechanism for different types of reconstruction

Language

English

Abstract

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.

Publication Date

2012

Source Publication Title

Physical Review B - Condensed Matter and Materials Physics

Volume

85

Issue

7

Publisher

American Physical Society

ISSN (print)

10980121

ISSN (electronic)

1550235X

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