Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 14, Pages 9476-9483Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp00253f
Keywords
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Funding
- Spanish Ministerio de Economa y Competitividad (MINECO) [MAT2013-46593-C6-2-P]
- UPV/EHU [IT-756-13]
- Deutsche Forschungsgemeinschaft [Sonderforschungsbereich 1083]
- Basque Departamento de Educacion
- UPV/EHU through a Zabalduz grant
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In a recent study [M. Feng, et al., ACS Nano, 2011, 5, 8877], it was shown that CO molecules adsorbed on the quasi-one-dimensional O(2 x 1)/Cu(110) surface reconstruction tend to form highly-ordered single-molecule-wide rows along the direction perpendicular to the Cu-O chains. This stems from the peculiar tilted adsorption configuration of CO on this substrate, which gives rise to short-range attractive dipole-dipole interactions. Motivated by this observation, here we study the adsorption of nitric oxide (NO) on O(2 x 1)/Cu(110) and Cu(110) using density functional theory, with the aim of elucidating whether a similar behaviour can be expected for this molecule. We first study NO adsorption on a clean Cu(110) surface, where the role of short-range attractions between molecules has already been pointed out by the observation of the formation of NO dimers by scanning tunnelling microscopy [A. Shiotari, et al., Phys. Rev. Lett., 2011, 106, 156104]. On the clean Cu(110), the formation of dimers along the [1 (1) over bar0] direction is favourable, in agreement with published experimental results. However, the formation of extended NO rows is found to be unstable. Regarding the O(2 x 1)/Cu(110) substrate, we observe that NO molecules adsorb in between the Cu-O chains, causing a substantial disruption of the surface structure. Although individual molecules can be tilted with negligible energetic cost along the direction of the Cu-O chains, the interaction among neighbouring molecules was found to be repulsive along all directions and, consequently, the formation of dimers unfavourable.
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