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
- Standort
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Deutsche Nationalbibliothek Frankfurt am Main
- Umfang
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Online-Ressource
- Sprache
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Englisch
- Anmerkungen
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Journal of chemical physics. - 158 (2023) , 124303, ISSN: 1089-7690
- Ereignis
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Veröffentlichung
- (wo)
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Freiburg
- (wer)
-
Universität
- (wann)
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2023
- Urheber
- Beteiligte Personen und Organisationen
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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
- Rechteinformation
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Letzte Aktualisierung
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25.03.2025, 13:45 MEZ
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Beteiligte
- Elsaesser, Philipp
- Schilling, Tanja
- Statistical Physics of Soft Matter and Complex Systems
- Universität
Entstanden
- 2023
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