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Lahti, M.; Pussi, K.; Smerdon, Joe; Young, K. M.; Sharma, H. R.; McGrath, R. (2016)
Publisher: American Chemical Society
Languages: English
Types: Article
Subjects: F300
Identifiers:doi:10.1063/1.4964920
Surface ordering of pentacene molecules adsorbed on an aperiodic Cu surface has been studied with density functional theory (DFT) and scanning tunnelling microscopy as a function of coverage. Below 0.73 ML (5.3 × 1013 molecules cm−2), the adsorbate structure is row-like with the molecular axes aligned with the rows in the Cu structure. Between this coverage and 1 ML (7.3 × 1013 molecules cm−2), a structural phase with a checkerboard structure is seen. At this coverage region, the molecules are very close to each other which leads to unusual bending. At higher coverages, a further phase transition to a high-density row structure is seen for most of the film. DFT with van der Waals functionals is employed to study how the molecule-molecule and molecule-surface interactions evolve as a function of coverage.
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