Coverage-dependent structural phase transformations in the adsorption of pentacene on an aperiodically modulated Cu film

Lahti, M., Pussi, K., Smerdon, Joe orcid iconORCID: 0000-0002-7387-8362, Young, K. M., Sharma, H. R. and McGrath, R. (2016) Coverage-dependent structural phase transformations in the adsorption of pentacene on an aperiodically modulated Cu film. The Journal of Chemical Physics, 145 (15). p. 154707. ISSN 0021-9606

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Official URL: http://dx.doi.org/10.1063/1.4964920

Abstract

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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