Unwilling U-U bonding in U2@C80: cage-driven metal-metal bonds in di-uranium fullerenes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F15%3A00083606" target="_blank" >RIV/00216224:14310/15:00083606 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/15:00450025 RIV/70883521:28610/15:43873184
Result on the web
<a href="http://dx.doi.org/10.1039/C5CP04280A" target="_blank" >http://dx.doi.org/10.1039/C5CP04280A</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/C5CP04280A" target="_blank" >10.1039/C5CP04280A</a>
Alternative languages
Result language
angličtina
Original language name
Unwilling U-U bonding in U2@C80: cage-driven metal-metal bonds in di-uranium fullerenes
Original language description
Endohedral actinide fullerenes are rare and a little is known about their molecular properties. Here we characterize U2@C80 system, which was recently detected experimentally by means of mass spectrometry (Akiyama et al., JACS 2001, 123, 181). Theoretical calculations predict a stable endohedral system, 7U2@C80 derived from the C80:7 IPR fullerene cage, with six unpaired electrons. Bonding analysis reveals a double ferromagnetic (one-electron-two-center) U-U bond at r(U-U) distance of 3.9 A. This bonding is realized mainly via U(5f) orbitals. The U-U interaction inside the cage is estimated to be about minus 18 kcal/mol. The U-U bonding is further studied along the U2@Cn (n = 60, 70, 80, 84, 90) series and the U-U bonds are also identified in U2@C70 and U2@C84 systems at r(U-U) ~4 A. It is found that the character of U-U bonding depends on the U-U distance, which is dictated by the cage type.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
17
Issue of the periodical within the volume
37
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
24182-24192
UT code for WoS article
000361543200055
EID of the result in the Scopus database
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