PMID- 31356062
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20190821
IS  - 1520-510X (Electronic)
IS  - 0020-1669 (Linking)
VI  - 58
IP  - 16
DP  - 2019 Aug 19
TI  - Ho(2)O@C(84): Crystallographic Evidence Showing Linear Metallic Oxide Cluster 
      Encapsulated in IPR Fullerene Cage of D(2d)(51591)-C(84).
PG  - 10905-10911
LID - 10.1021/acs.inorgchem.9b01318 [doi]
AB  - 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 Ho(2)O@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 Ho(2)O@C(84) has reduced EC and HOMO-LUMO gaps compared to those of empty 
      species, again demonstrating the effect of cluster encapsulation.
FAU - Cong, Hailin
AU  - Cong H
AD  - College of Material Science and Engineering , Qingdao University , Qingdao 266071 
      , China.
FAU - Liu, Along
AU  - Liu A
AD  - College of Material Science and Engineering , Qingdao University , Qingdao 266071 
      , China.
AD  - College of Energy, Soochow Institute for Energy and Materials InnovationS & Key 
      Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of 
      Jiangsu Province , Soochow University , Suzhou 215006 , China.
FAU - Hao, Yajuan
AU  - Hao Y
AD  - College of Energy, Soochow Institute for Energy and Materials InnovationS & Key 
      Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of 
      Jiangsu Province , Soochow University , Suzhou 215006 , China.
FAU - Feng, Lai
AU  - Feng L
AUID- ORCID: 0000-0003-0278-5502
AD  - College of Energy, Soochow Institute for Energy and Materials InnovationS & Key 
      Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of 
      Jiangsu Province , Soochow University , Suzhou 215006 , China.
FAU - Slanina, Zdenek
AU  - Slanina Z
AD  - Department of Chemistry and Biochemistry , University of Arizona , Tucson , 
      Arizona 85721-0041 , United States.
FAU - Uhlik, Filip
AU  - Uhlik F
AD  - Department of Physical and Macromolecular Chemistry, Faculty of Science , Charles 
      University , 128 43 Praha 2 , Czech Republic.
LA  - eng
PT  - Journal Article
DEP - 20190729
PL  - United States
TA  - Inorg Chem
JT  - Inorganic chemistry
JID - 0366543
SB  - IM
EDAT- 2019/07/30 06:00
MHDA- 2019/07/30 06:01
CRDT- 2019/07/30 06:00
PHST- 2019/07/30 06:00 [pubmed]
PHST- 2019/07/30 06:01 [medline]
PHST- 2019/07/30 06:00 [entrez]
AID - 10.1021/acs.inorgchem.9b01318 [doi]
PST - ppublish
SO  - Inorg Chem. 2019 Aug 19;58(16):10905-10911. doi: 10.1021/acs.inorgchem.9b01318. 
      Epub 2019 Jul 29.