Unraveling actinide–actinide bonding in fullerene cages: a DFT versus ab initio methodological study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00578866" target="_blank" >RIV/61388963:_____/23:00578866 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/23:10478969
Result on the web
<a href="https://doi.org/10.1039/D3CP03606E" target="_blank" >https://doi.org/10.1039/D3CP03606E</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d3cp03606e" target="_blank" >10.1039/d3cp03606e</a>

Result language
angličtina
Original language name
Unraveling actinide–actinide bonding in fullerene cages: a DFT versus ab initio methodological study
Original language description
Actinide-actinide bonding poses a challenge for both experimental and theoretical chemists because of both the scarcity of experimental data and the exotic nature of actinide bonding due to the involvement and mixing of actinide 7s-, 6p-, 6d-, and particularly 5f-orbitals. Only a few experimental examples of An-An bonding have been reported so far. Here, we perform a methodological study of actinide-actinide bonding on experimentally known Th2@C80 and U2@C80 systems. We compared selected GGA, meta-GGA, hybrid-GGA and range-separated hybrid-GGA functionals with the results obtained using a multireference CASPT2 method, which we consider as a reference point. We show that functionals such as BP86, PBE or TPSS perform well for predicting geometries, while range-separated hybrids are superior in the description of the chemical bonding. None of the tested functionals were deemed reliable regarding the correct electronic spin ground state. Based on the results of this methodological study, we re-evaluate selected previously studied diactinide fullerene systems using more reliable protocol.
Czech name
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Czech description
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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

Project
<a href="/en/project/GA21-17806S" target="_blank" >GA21-17806S: Endohedral Fullerenes for Molecular Components: Memristors and Spinristors</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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