Strain Induced Dewetting of a Molecular System: Bimodal Growth of PTCDA on NaCl

Burke, S. A.; Ji, Wei; Mativetsky, Jeffrey M.; Topple, Jessica M.; Fostner, Shawn; Gao, Hongjun; Guo, Hong; Grütter, Peter

doi:10.1103/physrevlett.100.186104

Cited by 100 publications

(132 citation statements)

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“…[16][17][18][19][20][21][22][23][24] Adsorption geometries in particular can be investigated using scanning probe methods such as non-contact atomic force microscopy (NC-AFM). [25][26][27] However, achieving high resolution in NC-AFM images at room temperature is still a challenge 28 and often the interpretation of images down to an atomistic level requires a detailed understanding of the tip-sample interactions.…”

Section: -15mentioning

confidence: 99%

Calculating the Entropy Loss on Adsorption of Organic Molecules at Insulating Surfaces

et al. 2016

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Although it is recognized that dynamic behavior of adsorbing molecules strongly affects the entropic contribution to adsorption free energy, detailed studies of the adsorption entropy of large organic molecules at insulating surfaces are still rare. We compared adsorption of two different functionalized organic molecules, 1,3,5-tri-(4-cyano-4,4 biphenyl)-benzene (TCB) and 1,4-bis(cyanophenyl)-2,5-bis(decyloxy)benzene (CDB), on the KCl (001) surface using density functional theory (DFT) and molecular dynamics (MD) simulations. The accuracy of the van der Waals corrected DFT-D3 was benchmarked using Møller-Plesset perturbation theory calculations. Classical force fields were then parameterized for both the TCB and CDB molecules on the KCl (001) surface. These force fields were used to perform potential of mean force (PMF) calculations of adsorption of individual molecules and extract information on the entropic contributions to adsorption energy. The results demonstrate that entropy losses upon adsorption are significant for flexible molecules, such as considered here, and even at relatively low temperatures (e.g. 400 K) can match the enthalpy contribution to adsorption energy.

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Section: -15mentioning

confidence: 99%

Calculating the Entropy Loss on Adsorption of Organic Molecules at Insulating Surfaces

et al. 2016

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“…PTCDA molecules have been deposited on different substrates such as metallic Cu͑110͒, 33 Cu͑111͒, 34 Ag͑110͒, 35 Ag͑111͒, 35,36 Au͑100͒, 37 Au͑788͒ ͑Ref. 38͒ and Au͑111͒, 20,[37][38][39][40][41][42] nonmetallic KBr͑001͒, 43,44 NaCl, 45,46 on graphene layers, [47][48][49] GaAs͑001͒, 50 Si/Ag͑111͒, 24 and mica. 51 Four structures formed by PTCDA molecules have been observed so far: ͑i͒ herringbone, 20,24,[34][35][36][37][38][41][42][43][44] ͑ii͒ square, 24,33,37,38,41 ͑iii͒ brick wall, 35,47 and ͑iv͒ a more complex hexagonal phase 24 which can be considered as a combination of a herringbone and square phases.…”

Section: Introductionmentioning

confidence: 99%

Experimental and theoretical analysis of H-bonded supramolecular assemblies of PTCDA molecules

et al. 2010

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Physics, 81(19), 195412-1-195412-11. [195412]. https://doi.org/10.1103/PhysRevB. 81.195412 Copyright Other than for strictly personal use, it is not permitted to download or to forward/distribute the text or part of it without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license (like Creative Commons).Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum. Using a systematic method based on considering all possible hydrogen bond connections between molecules and subsequent density-functional theory ͑DFT͒ calculations, we investigated planar superstructures that the perylene-3,4,9,10-tetracarboxylic-3,4,9,10-dianhydride ͑PTCDA͒ molecules can form in one and two dimensions. Structures studied are mostly based on two molecule unit cells and all assemble in flat periodic arrays. We show that 42 different monolayer structures are possible, which can be split into eight families of distinct structures. A single representative of every family was selected and relaxed using DFT. We find square, herringbone and brick wall phases ͑among others͒ which were already observed on various substrates. Using scanning tunneling microscopy in ultrahigh vacuum, we also observed herringbone and square phases after sublimation of PTCDA molecules on the Au͑111͒ surface at room temperature, the square phase being observed for the first time on this substrate. The square phase appears as a thin stripe separating two herringbone domains and provides a perfect structural matching for them. A similar structural formation serving as a domain wall between two other phases has been recently reported on the same surface formed by melamine molecules ͓F. Silly et al., J. Phys. Chem. C 112, 11476 ͑2008͔͒. Our theoretical analysis helps to account for these and other observed complex structures.

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“…[2][3][4] Among candidate molecules, 3,4,9,10-perylenetetracarboxylic-dianhydride ͑PTCDA͒ is a prototype organic semiconductor that has been increasingly studied on insulating surfaces to provide the electrical isolation of the molecule from the substrate essential for device performance. [5][6][7][8][9][10][11] In general, characterization of molecular ordering on the surface requires high-resolution imaging and is only possible on insulating surfaces with noncontact atomic force microscopy ͑NC-AFM͒. 12 Earlier studies have shown that PTCDA islands with a well-defined herringbone arrangement form preferentially at the bottom of step edges.…”

Section: Introductionmentioning

confidence: 99%

Role of van der Waals forces in the adsorption and diffusion of organic molecules on an insulating surface

et al. 2009

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All material supplied via Aaltodoc is protected by copyright and other intellectual property rights, and duplication or sale of all or part of any of the repository collections is not permitted, except that material may be duplicated by you for your research use or educational purposes in electronic or print form. You must obtain permission for any other use. Electronic or print copies may not be offered, whether for sale or otherwise to anyone who is not an authorised user. The adsorption and diffusion of 3,4,9,10-perylene-tetracarboxylic-dianhydride ͑PTCDA͒ molecules on a nanostructured KBr ͑001͒ surface were investigated by combining noncontact atomic force microscopy ͑NC-AFM͒ and first-principles calculations. Atomically resolved measurements demonstrate trapping of PTCDA molecules in intentionally created rectangular monolayer-deep substrate pits and a preferential adsorption at kink sites. In order to understand the experimental results, we found that it was essential to include a firstprinciples treatment of the van der Waals interactions. We show that at some sites on the surface, 85% of the molecular binding is provided by van der Waals interactions, and in general it is always the dominant contribution to the adsorption energy. It also qualitatively changes molecular diffusion on the surface. Based on the specificity of the molecular interaction at kink sites, the species of the imaged ionic sublattice in the NC-AFM measurements could be identified.

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Strain Induced Dewetting of a Molecular System: Bimodal Growth of PTCDA on NaCl

Cited by 100 publications

References 23 publications

Calculating the Entropy Loss on Adsorption of Organic Molecules at Insulating Surfaces

Calculating the Entropy Loss on Adsorption of Organic Molecules at Insulating Surfaces

Experimental and theoretical analysis of H-bonded supramolecular assemblies of PTCDA molecules

Role of van der Waals forces in the adsorption and diffusion of organic molecules on an insulating surface

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