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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

  • Czech description

Classification

  • 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

Result continuities

  • Project

  • 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

  • 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