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

Lahti, M, Pussi, K, Smerdon, JA, Young, KM, Sharma, HR ORCID: 0000-0003-0456-6258 and McGrath, R ORCID: 0000-0002-9880-5741 (2016) Coverage-dependent structural phase transformations in the adsorption of pentacene on an aperiodically modulated Cu film. JOURNAL OF CHEMICAL PHYSICS, 145 (15). 154707-.

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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.

Item Type:	Article
Depositing User:	Symplectic Admin
Date Deposited:	07 Oct 2016 13:48
Last Modified:	07 Aug 2023 23:44
DOI:	10.1063/1.4964920
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3003666