Commensurate Phases of Kr Adsorbed on Single-Walled Carbon Nanotubes

In this paper, we show that Krypton atoms form a commensurate solid (CS) phase with a fractional coverage of one krypton atom per every four carbons on zigzag carbon nanotubes. This is a unique phase, different from the √ 3×√3R30◦ CS monolayer formed on graphite, which has a lower coverage of one krypton atom per every six carbons. Our prediction disagreeswith experiments that observe in nanotubes the same solid structure found on graphite. In order to address this discrepancy, we simulated adsorption of Kr on zigzag and armchair single-walled carbon nanotubes with radii ranging from4.7 to 28.83Å.Our simulations confirm that theCSof coverage 1/4 forms onmedium-sized zigzag nanotubes.We also found the 1/6-coverage solid on graphene, which represents the infinite-radius limit of a nanotube. Our findings are key to experiments of adsorption on nanotubes where the interpretation and justification of the results are based on the monolayer coverage, such as mass or conductance isotherms measurements.