Modeling the Self-Assembly of Organic Molecules in 2D Molecular Layers with Different Structures

J. van der Lit; J.L. Marsman; R.S. Koster; Peter Jacobse; Stephan den Hartog; Daniel Vanmaekelbergh; Bert Klein Gebbink; Laura Filion; Ingmar Swart

doi:10.1021/acs.jpcc.5b09889

Modeling the Self-Assembly of Organic Molecules in 2D Molecular Layers with Different Structures

J. van der Lit, J.L. Marsman, R.S. Koster, Peter Jacobse, Stephan den Hartog, Daniel Vanmaekelbergh, Bert Klein Gebbink, Laura Filion^*, Ingmar Swart^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

If organic molecules are to be used as the active component in devices, self-assembly represents the most attractive route to control the geometric structure and therefore part of the device performance. High-resolution scanning tunneling microscopy measurement combined with density functional theory and Monte Carlo calculations are used to study the stability of self-assemblies of molecules with bonding motifs spanning (nearly) the entire range of intermolecular interaction strengths. Our atomistic model reproduces the experimentally observed crystal structures with sub-Ångström precision in all cases. In addition, it is able to identify metastable structures through thermodynamic analysis.

Original language	English
Article number	120
Pages (from-to)	318-323
Journal	Journal of Physical Chemistry C
Volume	120
Issue number	1
DOIs	https://doi.org/10.1021/acs.jpcc.5b09889
Publication status	Published - 14 Jan 2016

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ModelingFinal published version, 4.23 MBLicence: Taverne

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title = "Modeling the Self-Assembly of Organic Molecules in 2D Molecular Layers with Different Structures",

abstract = "If organic molecules are to be used as the active component in devices, self-assembly represents the most attractive route to control the geometric structure and therefore part of the device performance. High-resolution scanning tunneling microscopy measurement combined with density functional theory and Monte Carlo calculations are used to study the stability of self-assemblies of molecules with bonding motifs spanning (nearly) the entire range of intermolecular interaction strengths. Our atomistic model reproduces the experimentally observed crystal structures with sub-{\AA}ngstr{\"o}m precision in all cases. In addition, it is able to identify metastable structures through thermodynamic analysis.",

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AU - Marsman, J.L.

AU - Koster, R.S.

AU - Jacobse, Peter

AU - den Hartog, Stephan

AU - Vanmaekelbergh, Daniel

AU - Klein Gebbink, Bert

AU - Filion, Laura

AU - Swart, Ingmar

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AB - If organic molecules are to be used as the active component in devices, self-assembly represents the most attractive route to control the geometric structure and therefore part of the device performance. High-resolution scanning tunneling microscopy measurement combined with density functional theory and Monte Carlo calculations are used to study the stability of self-assemblies of molecules with bonding motifs spanning (nearly) the entire range of intermolecular interaction strengths. Our atomistic model reproduces the experimentally observed crystal structures with sub-Ångström precision in all cases. In addition, it is able to identify metastable structures through thermodynamic analysis.

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ER -

Modeling the Self-Assembly of Organic Molecules in 2D Molecular Layers with Different Structures

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