Optimizing the structure of acene clusters
Abstract: We present a study of the potential energy surface of anthracene, tetracene, and pentacene clusters with up to 30 molecules. We have applied the basin-hopping Monte Carlo algorithm to clusters of acene molecules in order to find their lowest energy states. The acene molecules are described by the polymer-consistent force field–interface force field. We present the structures with the lowest observed energy, and we discuss the relative stability and accessibility of structures corresponding to local energy minima
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Notes
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Journal of chemical physics. - 158 (2023) , 124303, ISSN: 1089-7690
- Event
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Veröffentlichung
- (where)
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Freiburg
- (who)
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Universität
- (when)
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2023
- Creator
- Contributor
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Statistical Physics of Soft Matter and Complex Systems
- DOI
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10.1063/5.0138961
- URN
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urn:nbn:de:bsz:25-freidok-2370922
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
-
25.03.2025, 1:45 PM CET
Data provider
This object is provided by:
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Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Elsaesser, Philipp
- Schilling, Tanja
- Statistical Physics of Soft Matter and Complex Systems
- Universität
Time of origin
- 2023
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