Document Type

Journal Article

Department/Unit

Institute of Computational and Theoretical Studies

Title

Detailed low-energy electron diffraction analysis of the (4 × 4) surface structure of C60 on Cu(111): Seven-atom-vacancy reconstruction

Language

English

Abstract

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.

Publication Date

2012

Source Publication Title

Physical Review B - Condensed Matter and Materials Physics

Volume

86

Issue

7

Publisher

American Physical Society

DOI

10.1103/PhysRevB.86.075419

Link to Publisher's Edition

http://dx.doi.org/10.1103/PhysRevB.86.075419

ISSN (print)

10980121

ISSN (electronic)

1550235X

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