Eur. Phys. J. B 52, 421-426 (2006)
https://doi.org/10.1140/epjb/e2006-00307-6

Multiple scattering investigation of the 1T-TaS₂ surface termination

¹ Institut de Physique, Université de Neuchâtel, Rue A.-L. Breguet 1, 2000 Neuchâtel, Switzerland
² Institut de Physique de la Matière Complexe, EPFL, 1015 Lausanne, Switzerland

Corresponding author: ^a Laurent.Despont@Unine.ch

Received: 3 April 2006
Revised: 3 July 2006
Published online: 1 August 2006

Abstract

Multiple scattering theory based on a cluster model is used to simulate full hemispherical X-ray photoelectron diffraction measurements on a 1T-TaS₂(0001) surface. Key points to determine the surface termination are discussed. As the commonly applied single scattering simulations do not give satisfying results, a multiple scattering approach has to be used to accurately simulate the full hemispherical photoelectron diffraction patterns. Differences and similarities between calculations of Ta and S terminated surfaces are presented along with experimental results at room temperature using both, the single and the multiple scattering approaches. We find that the surface is S terminated and that the quantitative difference between the calculations for both terminations permits to show the limits of the single scattering approach for solving surface termination problems. Moreover, by generalizing the results obtained using the multiple scattering approach, we discuss the application of this method to other similar systems.