Visible and near-IR spectroscopy of endohedral Gd@C82(C 2v ) and Ho@C82(C 2v ) metallofullerenes and their monoanions

Kareev, Ivan E.; Nekrasov, V. M.; Dutlov, A. E.; Мартыненко, В. М.; Бубнов, В. П.; Laukhina, Elena; Veciana, Jaume; Rovira, Concepció

doi:10.1134/s0036024417030104

Cited by 2 publications

(2 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Hence, the FEM approach supports the fact that the Ho@C 2v ; 9-C 82 isomer has by now been considered in the experimental studies. [1][2][3][4][5][6] However, the calculations also predicted that the Ho@C s (c); 6-C 82 isomer should also be produced in a comparable population if the supposed thermodynamic-equilibrium conditions can be achieved.…”

Section: Resultsmentioning

confidence: 99%

“…Various metallofullerenes have been studied as promising agents for single-molecule electronics as well as superconductive or magnetic properties. Such studies have also been dealing with holmium metallofullerenes, [1][2][3][4][5][6][7] especially with Ho@C 82 . However, just one of its isomers has been considered, namely the endohedral with the isolated-pentagon-rule (IPR) obeying carbon cage conventionally labeled 8 as Ho@C 2v ; 9-C 82 .…”

mentioning

confidence: 99%

See 1 more Smart Citation

Ho@C₈₂ Metallofullerene: Calculated Isomeric Composition

Slanina

Uhlı́k

Feng

et al. 2022

ECS J. Solid State Sci. Technol.

View full text Add to dashboard Cite

Relative populations of the three energy-lowest isolated-pentagon-rule isomers of Ho@C82 under 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@C2v;9-C82 and Ho@Cs(c);6-C82, with rather comparable populations under supposed synthetic temperatures. Roles of the inter-isomeric thermodynamic equilibrium and solubility are discussed.

show abstract