title: Structural investigation of the (010) surface of the Al13 Fe4 catalyst.
abstract: We have investigated the structure of the Al(13)Fe(4)(010) surface using both experimental and ab initio computational methods. The results indicate that the topmost surface layers correspond to incomplete puckered (P) planes present in the bulk crystal structure. The main building block of the corrugated termination consists of two adjacent pentagons of Al atoms, each centered by a protruding Fe atom. These motifs are interconnected via additional Al atoms referred to as "glue" atoms which partially desorb above 873 K. The surface structure of lower atomic density compared to the bulk P plane is explained by a strong Fe-Al-Fe covalent polar interaction that preserves intact clusters at the surface. The proposed surface model with identified Fe-containing atomic ensembles could explain the Al(13)Fe(4) catalytic properties recently reported in line with the site-isolation concept [M. Armbrüster et al., Nat. Mater. 11, 690 (2012)].
authors.affiliation: Institut Jean Lamour (UMR7198 CNRS, Université de Lorraine), Parc de Saurupt, 54011 Nancy Cedex, France.
authors.forename: J
authors.initials: J
authors.lastname: Ledieu
authors.affiliation: Institut Jean Lamour (UMR7198 CNRS, Université de Lorraine), Parc de Saurupt, 54011 Nancy Cedex, France.
authors.forename: É
authors.initials: É
authors.lastname: Gaudry
authors.affiliation: Institut Jean Lamour (UMR7198 CNRS, Université de Lorraine), Parc de Saurupt, 54011 Nancy Cedex, France.
authors.forename: L N Serkovic
authors.initials: LN
authors.lastname: Loli
authors.affiliation: Institut Jean Lamour (UMR7198 CNRS, Université de Lorraine), Parc de Saurupt, 54011 Nancy Cedex, France.
authors.forename: S Alarcón
authors.initials: SA
authors.lastname: Villaseca
authors.affiliation: Institut Jean Lamour (UMR7198 CNRS, Université de Lorraine), Parc de Saurupt, 54011 Nancy Cedex, France.
authors.forename: M-C
authors.initials: MC
authors.lastname: de Weerd
authors.affiliation: Department of Earth and Environmental Sciences, Crystallography Section, Ludwig-Maximilians-Universität München, Theresienstrasse 41, D-80333 München, Germany.
authors.forename: M
authors.initials: M
authors.lastname: Hahne
authors.affiliation: Department of Earth and Environmental Sciences, Crystallography Section, Ludwig-Maximilians-Universität München, Theresienstrasse 41, D-80333 München, Germany.
authors.forename: P
authors.initials: P
authors.lastname: Gille
authors.affiliation: Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Strasse 40, 01187 Dresden, Germany.
authors.forename: Y
authors.initials: Y
authors.lastname: Grin
authors.affiliation: Institut Jean Lamour (UMR7198 CNRS, Université de Lorraine), Parc de Saurupt, 54011 Nancy Cedex, France.
authors.forename: J-M
authors.initials: JM
authors.lastname: Dubois
authors.affiliation: Institut Jean Lamour (UMR7198 CNRS, Université de Lorraine), Parc de Saurupt, 54011 Nancy Cedex, France.
authors.forename: V
authors.initials: V
authors.lastname: Fournée