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Modeling the layer-by-layer growth of HKUST-1 metal-organic framework thin films

Zhang, Qiang 1; Pramudya, Yohanes 2; Wenzel, Wolfgang 2; Wöll, Christof 2
1 Institut für Funktionelle Grenzflächen (IFG), Karlsruher Institut für Technologie (KIT)
2 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)

Metal organic frameworks have emerged as an important new class of materials with many applications, such as sensing, gas separation, drug delivery. In many cases, their performance is limited by structural defects, including vacancies and domain boundaries. In the case of MOF thin films, surface roughness can also have a pronounced influence on MOF-based device properties. Presently, there is little systematic knowledge about optimal growth conditions with regard to optimal morphologies for specific applications. In this work, we simulate the layer-by-layer (LbL) growth of the HKUST-1 MOF as a function of temperature and reactant concentration using a coarse-grained model that permits detailed insights into the growth mechanism. This model helps to understand the morphological features of HKUST-1 grown under different conditions and can be used to predict and optimize the temperature for the purpose of controlling the crystal quality and yield. It was found that reactant concentration affects the mass deposition rate, while its effect on the crystallinity of the generated HKUST-1 film is less pronounced. In addition, the effect of temperature on the surface roughness of the film can be divided into three regimes. ... mehr

Verlagsausgabe §
DOI: 10.5445/IR/1000135244
Veröffentlicht am 28.09.2021
DOI: 10.3390/nano11071631
Zitationen: 1
Web of Science
Zitationen: 1
Zitationen: 1
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Funktionelle Grenzflächen (IFG)
Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2021
Sprache Englisch
Identifikator ISSN: 2079-4991
KITopen-ID: 1000135244
HGF-Programm 43.31.01 (POF IV, LK 01) Multifunctionality Molecular Design & Material Architecture
Erschienen in Nanomaterials
Verlag MDPI
Band 11
Heft 7
Seiten Art. Nr.: 1631
Bemerkung zur Veröffentlichung Gefördert durch den KIT-Publikationsfonds
Vorab online veröffentlicht am 22.06.2021
Schlagwörter HKUST-1; layer-by-layer; MD simulation
Nachgewiesen in Scopus
Web of Science
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