TY - JOUR

T1 - Iodine, tellurium, and xenon inside fullerene: modeling of endohedral structures

AU - Бедрина, Марина Евгеньевна

AU - Семенов, Сергей Георгиевич

AU - Суясова, Марина Вадимовна

AU - Седов, Виктор

AU - Титов, Анатолий Владимирович

PY - 2025/5/20

Y1 - 2025/5/20

N2 - The structural parameters, spin states, quadrupole or dipole moments, embedding energies, and IR spectra of endohedral I−@C60, I−@C60+, I–@C58B2, I−@[C58B2]+, I−@[C59B]+, I−@[C60I]+, (I−@C60+)2, Te@C60, Te@C58B2, Xe@C60, and Xe@C58B2 complexes are predicted by quantum chemical DFT (U)PBE0 method. The nucleus of an endo-atom is localized in the vicinity of cage center. The distortion of the fullerene structure by the endo-atom is small. The electrically neutral complexes are metastable. The energies of I−@C60 and I−@C58B2 anions are lower than the sum of the energies of free components. The addition of the iodine exo-atom to the I−@C60+ free radical transforms it into the stable singlet I−@[C60I]+ zwitter-ion, the energy of which is lower than the energy of the molecule C60I2. The relaxation effect after β− decay of the radioiodide endo-anion in the fullerene cage is very small. The possibilities of synthesis of fullerene and heterofullerene endohedral complexes with radioactive iodine from a tellurium-containing precursor are discussed.

AB - The structural parameters, spin states, quadrupole or dipole moments, embedding energies, and IR spectra of endohedral I−@C60, I−@C60+, I–@C58B2, I−@[C58B2]+, I−@[C59B]+, I−@[C60I]+, (I−@C60+)2, Te@C60, Te@C58B2, Xe@C60, and Xe@C58B2 complexes are predicted by quantum chemical DFT (U)PBE0 method. The nucleus of an endo-atom is localized in the vicinity of cage center. The distortion of the fullerene structure by the endo-atom is small. The electrically neutral complexes are metastable. The energies of I−@C60 and I−@C58B2 anions are lower than the sum of the energies of free components. The addition of the iodine exo-atom to the I−@C60+ free radical transforms it into the stable singlet I−@[C60I]+ zwitter-ion, the energy of which is lower than the energy of the molecule C60I2. The relaxation effect after β− decay of the radioiodide endo-anion in the fullerene cage is very small. The possibilities of synthesis of fullerene and heterofullerene endohedral complexes with radioactive iodine from a tellurium-containing precursor are discussed.

UR - https://link.springer.com/article/10.1140/epjd/s10053-025-00958-3

UR - https://www.mendeley.com/catalogue/4b53f4c0-4b5e-32b7-8c3d-2f6b5a48f29b/

U2 - 10.1140/epjd/s10053-025-00958-3

DO - 10.1140/epjd/s10053-025-00958-3

M3 - Article

VL - 79

JO - European Physical Journal D

JF - European Physical Journal D

SN - 1434-6060

IS - 5

M1 - 54

ER -