Structure and Electronic Properties of Hollow-Caged C-60 Fullerene-Derived (MN4)(n)C6(10-n) (M = Zn, Mg, Fe, n=126) Complexes

Тип публикации: статья из журнала

Год издания: 2015

Идентификатор DOI: 10.1002/qua.24840

Ключевые слова: C-60 fullerene, porphyrins, electronic structures, spin-polarization, formation energy, C60 fullerene, Electronic structures, Formation energ, Porphyrins, Spin-polarization, Atoms, Electronic properties, Electronic structure, Fullerenes, Metal ions, Porphyrins, Spin polarization, Zinc, Basis sets, Formation energies, Fullerene structure, Homo and lumo, Minimum energy, Molecular magnet, Partial density of state, Spin state, Iron compounds

Аннотация: Unique hollow-caged (MN4)(n)C6(10 - n) (M = Zn, Mg, Fe, n = 1 - 6) complexes designed by introduction of n porphyrinoid fragments in C-60 fullerene structure were proposed and the atomic and electronic structures were calculated using LC-DFT MPWB95 and M06 potentials and 6-311G(d)/6-31G(d) basis sets. The complexes were optimized using various symmetric configurations from the highest O-h to the lowest C-1 point groups in different spin states from S = 0 (singlet) to S = 7 (quindectet) for M = Fe to define energetically preferable atomic and electronic structures. Several metastable complexes were determined and the key role of the metal ions in stabilization of the atomic structure of the complexes was revealed. For Fe6N24C24, the minimum energy was reported for C-2h, D-2h, and D-4h symmetry of pentet state S = 2, so the complex can be regarded as unique molecular magnet. It was found that the metal partial density of states determine the nature of HOMO and LUMO levels making the clusters promising catalysts. (C) 2014 Wiley Periodicals, Inc.

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Издание

Журнал: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Выпуск журнала: Vol. 115, Is. 4

Номера страниц: 239-244

ISSN журнала: 00207608

Место издания: HOBOKEN

Издатель: WILEY-BLACKWELL

Авторы

  • Pomogaev Vladimir A. (Tomsk State Univ, Tomsk 634050, Russia)
  • Avramov Pavel V. (Kyungpook Natl Univ, Dept Chem, Taegu 702701, South Korea)
  • Kuzubov Alex A. (Siberian Fed Univ, Inst Oil & Gas, Krasnoyarsk 660041, Russia; LV Kirensky Inst Phys SB RAS, Magnet Phenomena Lab, Krasnoyarsk 660036, Russia)
  • Artyukhov Victor Ya. (Tomsk State Univ, Tomsk 634050, Russia)

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