Ho@C82 Metallofullerene: Calculated Isomeric Composition

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Author
Slanina, Zdeněk
Uhlík, FilipORCiD Profile - 0000-0002-1628-2861WoS Profile - G-7395-2012Scopus Profile - 7004231455
Feng, Lai
Adamowicz, Ludwik

Publication date
2022
Published in
ECS Journal of Solid State Science and Technology
Volume / Issue
11 (5)
ISBN / ISSN
ISSN: 2162-8769
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Abstract
Relative populations of the three energy-lowest IPR (isolated-pentagon-rule) isomers of Ho@C(82) under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G ~ SDD entropy term, B3LYP/6-31G* ~ SDD energetics). Two major species are predicted, Ho@C(2v); 9-C(82) and Ho@C(s)(c); 6-C(82), with rather comparable populations under supposed synthetic temperatures. Roles of the inter-isomeric thermodynamic equilibrium and solubility are discussed.
Keywords
fullerenes, nanoscale materials, chemical properties of electronic materials, Electron Devices, Theory and Modelling
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https://hdl.handle.net/20.500.14178/1820
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SCOPUS:2-s2.0-85131348710
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