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Atomic structure and physical properties of fused porphyrin nanoclusters / P. V. Avramov [et al.] // J. Porphyr. Phthalocyanines. - 2014. - Vol. 18, Is. 7. - P. 552-568, DOI 10.1142/S1088424614500291. - Cited References: 66. - This work was supported by JAEA Research fellowship (P. V. A.). P. V. A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions. . - ISSN 1088-4246. - ISSN 1099-1409

РУБ Chemistry, Multidisciplinary
Рубрики:
AUGMENTED-WAVE METHOD
   HOLONOMIC QUANTUM COMPUTATION
   INITIO MOLECULAR-DYNAMICS
   VAPOR ABSORPTION SPECTRA
   BORON-NITRIDE NANOTUBES
   ELECTRONIC-STRUCTURE
   REDOX REACTIONS
   EXCITED-STATES
   SPIN-STATES
   GRAPHENE
Кл.слова (ненормированные):
nanoclusters -- fused porphyrins -- electronic structure -- mechanical properties
Аннотация: The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.

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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Tomsk State Univ, Tomsk 634050, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Sakai, S.; Ohtomo, M.; Entani, S.; Matsumoto, Y.; Eleseeva, N. S.; Елисеева, Наталья Сергеевна; Pomogaev, V. A.; Naramoto, H.; JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
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Structure and electronic properties of hollow-caged C60 fullerene-derived (MN4)nC6(10 − n) (M = Zn, Mg, Fe, n = 1−6) complexes / V. A. Pomogaev [et al.] // Int. J. Quantum Chem. - 2015. - Vol. 115, Is. 4. - P. 239-244, DOI 10.1002/qua.24840. - Cited References:36. - Contract grant sponsor: President of the Russian Federation; contractgrant number: NSh-1305.2014.2 . - ISSN 0020. - ISSN 1097-461X. -

РУБ Chemistry, Physical + Mathematics, Interdisciplinary Applications
Рубрики:
EXCITED-STATES
   DFT
   FUNCTIONALS
   PORPHYRINS
Кл.слова (ненормированные):
C-60 fullerene -- porphyrins -- electronic structures -- spin-polarization -- formation energy
Аннотация: Unique hollow-caged (MN4)nC6(10 − n) (M = Zn, Mg, Fe, n = 1−6) complexes designed by introduction of n porphyrinoid fragments in C60 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 Oh to the lowest C1 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 C2h, D2h, and D4h 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. © 2014 Wiley Periodicals, Inc.

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Держатели документа:
Tomsk State Univ, Tomsk 634050, Russia.
Kyungpook Natl Univ, Dept Chem, Taegu 702701, South Korea.
Siberian Fed Univ, Inst Oil & Gas, Krasnoyarsk 660041, Russia.
LV Kirensky Inst Phys SB RAS, Magnet Phenomena Lab, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Pomogaev, V. A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Artyukhov, V. Y.; Russian Federation [NSh-1305.2014.2]
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AVERYANOV, E. M.
POLARIZED LUMINESCENCE SPECTRUM OF IMPURITY LIQUID-CRYSTAL - THE DEGENERATION LIFTED AND RENEWED BY RELAXATION / E. M. AVERYANOV // Zhurnal Eksperimentalnoi Teor. Fiz. - 1993. - Vol. 103, Is. 6. - P. 2018-2038. - Cited References: 45 . - ISSN 0044-4510

РУБ Physics, Multidisciplinary
Рубрики:
RESOLVED FLUORESCENCE DEPOLARIZATION
   UNIAXIAL MOLECULAR SAMPLES
   NEMATIC ORDER PARAMETERS
   EXCITED-STATES
   SPECTROSCOPY
   MEMBRANES
   FLUOROPHORES
   ORIENTATION
   TRANSITION
   DYES
Аннотация: The general molecular-statistical approach is proposed for the analysis or the polarized luminescence spectrum for impurity molecule of an arbitrary symmetry in the nematic liquid crystal matrix. On the particular example of uniaxial molecules the influence of features of the molecular electron structure, orientational statistics, molecular dynamics, and features of the anisotropic intermolecular coupling upon the positions of maxima v(if)(t) of impurity fluorescence polarized bands J(ij)(t) is studied. For the first time it is shown that all these factors significantly affect the degree of spectrum v(ij)(t) degeneration. For t not-equal 0, relaxation of excited impurity molecule subsystem toward the orientational distribution lifts a partial degeneration of spectrum v(ij), occuring at t not-equal 0, and renews partial or total degeneration of spectrum v(ij) in the limit t = infinity. In the lack of the spectrum v(ij) degeneration for t = 0 the relaxation may restore partial degeneration for t not-equal 0 as a function of the features of electron structure of molecules. The results of work explain the familiar experimental data on the number of independent component v(ij) and relation between them, on dependence of v(ij) upon the order of matrix and impurity subsystem, on the mutual relation in the positions of impurity band polarized component in the absorption and fluorescence spectra.

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Gavrichkov, V. A.
Effect of optical f - f excitations on the Nd-Fe exchange interaction in Nd ferroborate with multiferroic properties / V. A. Gavrichkov, A. V. Malakhovskii, S. G. Ovchinnikov // Phys. Rev. B. - 2021. - Vol. 104, Is. 6. - Ст. 064445, DOI 10.1103/PhysRevB.104.064445. - Cited References: 28. - The reported study was supported by the RFBR Grant 19-02-00034. V.A.G. is also grateful to the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, and Krasnoyarsk Regional Fund of Science according to the research project "Studies of superexchange and electron-phonon interactions in correlated systems as a basis for searching for promising functional materials" No. 20-42-240016 . - ISSN 2469-9950. - ISSN 2469-9969

РУБ Materials Science, Multidisciplinary + Physics, Applied + Physics, Condensed Matter
Рубрики:
LOCAL MAGNETIC-PROPERTIES
SINGLE-CRYSTAL
EXCITED-STATES
Аннотация: We considered the effect of optical pumping at the f−f transitions frequency on d−f superexchange in the rare-earth antiferromagnetic ferroborate Nd0.5Gd0.5Fe3(BO3)4 between Nd3+ ions in the excited states of the 4G5/2, 2G7/2, and Fe3+ in the ground state 6A1. In the ferroborate, d−f superexchange is directly related to the strong magnetoelectric coupling observed in the ground state of the material. We show that under optical pumping at the frequency of f−f transitions 4I9/2↔(4G5/2+2G7/2) in the Nd3+ ion, the nature of the d−f interaction changes to FM. The phenomena can be explained by the occupation of the excited Nd3+ “spin pure” states with spin 1/2, or their mixing to the optically excited states with spin 3/2 due to the spin-orbit interaction. Near optically excited ions Nd3+, magnetic frustrations change from FM ordering under the d−f AFM interaction to AFM ordering under the FM interaction in the basal hexagonal plane.

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Держатели документа:
Kirensky Inst Phys, Akademgorodok 50,Bld 38, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Malakhovskii, A. V.; Малаховский, Александр Валентинович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Гавричков, Владимир Александрович; RFBRRussian Foundation for Basic Research (RFBR) [19-02-00034]; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR); Krasnoyarsk Regional Fund of Science [20-42-240016]; Government of Krasnoyarsk Territory
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