Ho2O@C-84: Crystallographic Evidence Showing Linear Metallic Oxide Cluster Encapsulated in IPR Fullerene Cage of D-2d(51591)-C-84
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F19%3A10403684" target="_blank" >RIV/00216208:11310/19:10403684 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ABsfpe2TZ7" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ABsfpe2TZ7</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.inorgchem.9b01318" target="_blank" >10.1021/acs.inorgchem.9b01318</a>
Alternative languages
Result language
angličtina
Original language name
Ho2O@C-84: Crystallographic Evidence Showing Linear Metallic Oxide Cluster Encapsulated in IPR Fullerene Cage of D-2d(51591)-C-84
Original language description
Fullerene C-84 is the third-most-abundant species after C-60 and C-70. In the past decade, a variety of C-84-based clusterfullerenes have been well-studied experimentally, which otherwise do not include oxide clusterfullerenes (OCFs). In this work, we report a comprehensive inspection of Ho2O@C-84, including its mass, spectroscopic, crystallographic, electrochemical (EC), and density functional theory (DFT) studies. Importantly, crystallographic data reveal an IPR cage of D-2d(51591)-C-84 with a linear endohedral Ho-O-Ho cluster, indicating that the compression effect of the C-84 cage is less pronounced compared to that of a smaller cage. The experimentally observed structure is confirmed by DFT computations, which also verify its superior stability. Further studies suggest that Ho2O@C-84 has reduced EC and HOMO-LUMO gaps compared to those of empty species, again demonstrating the effect of cluster encapsulation.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Inorganic Chemistry
ISSN
0020-1669
e-ISSN
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Volume of the periodical
58
Issue of the periodical within the volume
16
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
10905-10911
UT code for WoS article
000482173300054
EID of the result in the Scopus database
2-s2.0-85068396218