title: Adsorption of selenium wires in silicalite-1 zeolite: a first order transition in a microporous system.
abstract: A tight binding grand canonical Monte Carlo simulation of the adsorption of selenium in silicalite-1 zeolite is presented. The calculated adsorption-desorption isotherms exhibit characteristic features of a first order transition, unexpected for adsorption in a microporous system with pore size of the order of 0.5 to 0.6 nm. We analyze this behavior as a result of the favored twofold coordinated chain structure of selenium that grows inside the complex three-dimensional microchannel network of silicalite. This analysis is confirmed by simpler calculations of a lattice gas-type model.
authors.affiliation: Centre de Recherches sur les Mécanismes de la Croissance Cristalline CNRS, Campus de Luminy, Case 913, 13288, Marseille, Cedex 9, France.
authors.forename: Christophe
authors.initials: C
authors.lastname: Bichara
authors.forename: Jean Yves
authors.initials: JY
authors.lastname: Raty
authors.forename: Roland J-M
authors.initials: RJ
authors.lastname: Pellenq