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, Formation energ, Atoms, Electronic properties, Electronic structure, Fullerenes, Metal ions, 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 uПоказать полностьюsing 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.
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