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Abstract: The structural parameters of Eu@C60 isomers and thesquared electron spin <Ŝ2> have been calculatedusing the quantum-chemical DFT (U)PBE0 method with variable quantum numbersMS. The (C2v) isomer (MS = 7/2,<Ŝ2> = 15.76 a. u.) includes a triatomicEuC2 fragment with a degraded C=C bond (2.565 Å),common for two 6-atom cycles. Two (C3v) isomers (MS = 7/2±1,<Ŝ2> = 17.76±7.01 a. u.) include thehexagonal pyramid EuC6. The energies of the isomersdiffer by no more than 0.046 eV. The energy barriers allow pseudo-rotation ofthe molecule. The Eu endo atom increases the reactivity of the carbon shell ofC60 and stabilizes the(Eu@C60)2 nano-dumbbell. The<Ŝ2> values are 56 and 90 a. u. for thestructures of similar energy, (Ci)-(Eu@η2-C60)2and (Ci)-(Eu@η6-C60)2,with Eu∙∙∙Eu distances of 10.35 and 10.08 Å, respectively.
| Original language | English |
|---|---|
| Pages (from-to) | 667-671 |
| Number of pages | 5 |
| Journal | Russian Journal of General Chemistry |
| Volume | 90 |
| Issue number | 4 |
| DOIs | |
| State | Published - 1 Apr 2020 |
ID: 77915482