Ho2O@C-84: Crystallographic Evidence Showing Linear Metallic Oxide Cluster Encapsulated in IPR Fullerene Cage of D-2d(51591)-C-84

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Ho2O@C-84: Crystallographic Evidence Showing Linear Metallic Oxide Cluster Encapsulated in IPR Fullerene Cage of D-2d(51591)-C-84

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Ho2O@C-84: Crystallographic Evidence Showing Linear Metallic Oxide Cluster Encapsulated in IPR Fullerene Cage of D-2d(51591)-C-84

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

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

—

Svazek periodika

58

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

10905-10911

Kód UT WoS článku

000482173300054

EID výsledku v databázi Scopus

2-s2.0-85068396218