Efficient Scheme for Calculation of Low-Energy Electron-Diffraction Intensities in the Presence of Large Superlattices, with Application to the Structural Analysis of Benzene Adsorbed on Rh(111)

M. A. Van Hove; Rongfu Lin; G. A. Somorjai

doi:10.1103/PhysRevLett.51.778

Efficient Scheme for Calculation of Low-Energy Electron-Diffraction Intensities in the Presence of Large Superlattices, with Application to the Structural Analysis of Benzene Adsorbed on Rh(111)

M. A. Van Hove, Rongfu Lin, and G. A. Somorjai

Phys. Rev. Lett. 51, 778 – Published 29 August 1983

Abstract

A powerful calculational low-energy electron-diffraction scheme is introduced for super lattices with unit cells of any size: beam-set neglect. It is applied in the first structural analysis from low-energy electron-diffraction intensities of a large molecule, benzene, adsorbed on a single-crystal metal surface, Rh(111). In a $({3, 1} {1, 3})$ lattice, benzene is found to lie flat on the surface, centered over hcp-type hollow sites. A planar, possibly distorted $C_{6}$ ring is found with Rh-C bond lengths of 2.35±0.05 Å.