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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Centrum pro cílenou syntézu a aplikace perspektivních materiálů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

1520-510X

Svazek periodika

61

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

605-612

Kód UT WoS článku

000734283400001

EID výsledku v databázi Scopus

2-s2.0-85121977887