Complex intermetallic compounds are a class of ordered alloys consisting of quasicrystals and other ordered compounds with large unit cells. Their exotic structures, which are best described by a stacking of highly symmetric polyhedra and/or a network of bonds with a covalent-like character [1], are responsible for unusual surface properties – at least when compared to those of conventional alloys. Complex intermetallic compounds are then currently considered for a number of applications, such as templates for building new molecular nanostructures or as novel catalytic materials.

The detailed knowledge of the surface structure is a necessary step for further studies of surface properties. In this talk, I will show that calculations based on Density Functional Theory are extremely useful to determine the surface structures of stable low-index surfaces, as well as to unveil how the surface properties, like molecular adsorption or chemical reactivity [2,3], are controlled by their geometric and electronic structures.

[1] J. Ledieu, É. Gaudry, L.N. Serkovic Loli, S. Alarcón Villaseca, M.-C. de Weerd, P. Gille, Y. Grin, J.-M. Dubois and V. Fournée,

“Structural investigation of the (010) surface of the Al13Fe4 catalyst”, Physical Review Letters, 110, 076102 (2013).

[2] V. Fournée, É. Gaudry, J. Ledieu, M.-C. de Weerd, D. Wu, T. Lograsso, “Self-organized molecular films with long-range 

quasiperiodic order”, ACS Nano, 8(4), 3646-3653 (2014).

[3] D. Kandaskalov, V. Fournée, J. Ledieu, and É. Gaudry, “Adsorption Properties of the o-Al13Co4(100) Surface Towards 

Molecules Involved in the Semi-Hydrogenation of Acetylene”, Journal of Physical Chemistry C , 118 (40), pp 23032–2304 (2014)