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. 2017 Jul 17;8:16118. doi: 10.1038/ncomms16118

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Copyright © 2017, The Author(s)

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

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Side (left) and top (right) views of relaxed structures of (a) silica bilayer before Ar trapping ((SiO₂)₈/4O/Ru(0001)), (b) Ar-(SiO₂)₁₆/8O/Ru(0001) with an Ar coverage of 0.25, where Ar is trapped in the cages (=0.25) or at the interface (=0.25) and (c) Ar-(SiO₂)₈/4O/Ru(0001) with an Ar coverage of 0.50, where Ar is trapped in the cages (=0.50) or at the interface (=0.50). Black rectangles represent the unit cell. Distances on the left correspond to the thickness of the silica film (d_z(O_t-O_b)) and the interfacial distance (d_z(Ru-O_b)). Grey arrows in top view of (a) indicate the location of chemisorbed oxygen atoms underneath silicon atoms (two per unit cell). Changes in cage structures and trapping energies of the silica films upon Ar trapping in the cages and at the interface are shown in d,e respectively. Colour code: Si (yellow), O in the silica film (red), O chemisorbed on Ru(0001) (pink), Ru (silver) and Ar (cyan).

Inline graphic — Side (left) and top (right) views of relaxed structures of (a) silica bilayer before Ar trapping ((SiO₂)₈/4O/Ru(0001)), (b) Ar-(SiO₂)₁₆/8O/Ru(0001) with an Ar coverage of 0.25, where Ar is trapped in the cages (=0.25) or at the interface (=0.25) and (c) Ar-(SiO₂)₈/4O/Ru(0001) with an Ar coverage of 0.50, where Ar is trapped in the cages (=0.50) or at the interface (=0.50). Black rectangles represent the unit cell. Distances on the left correspond to the thickness of the silica film (d_z(O_t-O_b)) and the interfacial distance (d_z(Ru-O_b)). Grey arrows in top view of (a) indicate the location of chemisorbed oxygen atoms underneath silicon atoms (two per unit cell). Changes in cage structures and trapping energies of the silica films upon Ar trapping in the cages and at the interface are shown in d,e respectively. Colour code: Si (yellow), O in the silica film (red), O chemisorbed on Ru(0001) (pink), Ru (silver) and Ar (cyan).