Keywords :
Theoretical or Mathematical/ adsorption; desorption; elemental semiconductors; Monte Carlo methods; nanostructured materials; porous materials; selenium; silicon compounds; zeolites/ adsorption; selenium wires; silicalite-1 zeolite; first order transition; microporous system; tight binding grand canonical Monte Carlo simulation; adsorption-desorption isotherms; pore size; twofold coordinated chain structure; lattice gas-type model; 0.5 to 0.6 nm; Se/ A6845D Adsorption and desorption kinetics; evaporation and condensation A6146 Structure of solid clusters, nanoparticles, and nanostructured materials/ size 5.0E-10 to 6.0E-10 m/ Se/ads Se /el; SiO2/sur O2 /sur Si/sur O/sur SiO2 /ss O2/ss Si/ss O /ss
Abstract :
[en] 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
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