Ho2C2 Cluster with Flexible Configurations inside a Large C2(61)-C92 Cage

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F22%3A10451179" target="_blank" >RIV/00216208:11310/22:10451179 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=tN2LswqI3K" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=tN2LswqI3K</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.inorgchem.1c03281" target="_blank" >10.1021/acs.inorgchem.1c03281</a>

Result language
angličtina
Original language name
Ho2C2 Cluster with Flexible Configurations inside a Large C2(61)-C92 Cage
Original language description
Carbide clusterfullerenes (CCFs) have been of great concern due to their potential applications in materials science, in which the internal carbide cluster plays vital roles in the stability and properties of CCF. However, there still remains a debate about what configuration is ideal for the internal carbide cluster. In this work, we isolated two isomers (I and II) of Ho2C94 and studied them by means of mass spectrometry, UV-vis-NIR spectroscopy, and cyclic/differential pulse voltammetry. A combined study of single-crystal X-ray diffraction (SC-XRD) and density functional theory (DFT) computation ascertains isomer-I as Ho2C2@C-2(61)-C-92 , in which the Ho2C2 cluster displays variable configurations from planar zigzag to folded butterfly with very small distortion energy (approx. 10 kJ/mol) This study hence confirms that the internal carbide cluster is intrinsically flexible over a broad geometrical range in a relatively large fullerene cage, where the nanoscale compression effect is almost negligible.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Center for Advanced Materials: Design, Synthesis, and Applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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