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    Головнев, Николай Николаевич.
    Строение гидратов комплексов металлов с барбитуровыми кислотами / Николай Николаевич Головнев, М. С. Молокеев, M. K. Лесников // Журн. СФУ. Химия. - 2017. - Т. 10, № 3. - С. 401-415 ; J. Sib. Fed. Univ. Chem., DOI 10.17516/1998-2836-0036. - Библиогр.: 20. - Работа выполнена в рамках государственного задания Минобрнауки РФ Сибирскому федеральному университету в 2017-2019 гг. (4.7666.2017/БЧ). . - ISSN 1998-2836. - ISSN 2313-6049
   Перевод заглавия: Structure of hydrates of metal complexes with barbituric acids
Кл.слова (ненормированные):
барбитуровые кислоты -- ионы металлов -- комплексы -- гидраты -- структура -- barbituric acids -- metal ions -- complexes -- hydrates -- structure
Аннотация: Обобщены данные о синтезе и структуре комплексов металлов с барбитуровой (H2ba), тиобарбитуровой (H2tba) и 1,3-диэтил-2-тиобарбитуровой (HDetba) кислотами, в состав которых входит различное количество координированных молекул воды. В зависимости от условий из водного раствора кристаллизуются соединения состава [M(H2O)n−kLm]0∙pH2O (Mm+ – ион металла; L− = Hba−, Htba− и Detba−; k≥0, p≥0). Образование нейтральных комплексов [M(H2O)n−kLm]0∙pH2O, содержащих разное количество координированных молекул воды (n−k), имеет место в случае лигандов L− с потенциально разной дентатностью и/или с мостиковым способом координации. Кристаллизация нескольких гидратов [M(H2O)n−kLm]0∙pH2O также ожидается, если в них молекулы воды могут быть как концевыми, так и мостиковыми лигандами, а центральные ионы, например, щелочноземельных металлов, легко образуют разные координационные полиэдры. Синтез новых гидратов может существенно расширить круг доступных соединений, в том числе и с потенциально полезными функциональными свойствами.
Data on the synthesis and structure of metal complexes with barbituric (H2ba), thiobarbituric (H2tba) and 1,3-diethyl-2-thiobarbituric (HDetba) acids, which include a different number of coordinated water molecules, are summarized. Depending on the conditions, compounds of the composition [M(H2O)n−kLm]0∙pH2O (Mm+ – metal ion; L− = Hba−, Htba− и Detba−; k≥0, p≥0) crystallize from the aqueous solution. The formation of neutral complexes of [M(H2O)n−kLm]0∙pH2O containing different amounts of coordinated water molecules (n-k) occurs in the case of L− ligands with potentially different dentateness and/or bridging coordination. Crystallization of several hydrates [M(H2O)n−kLm]0∙pH2O is also expected if water molecules can be both terminal and bridged ligands in them, and central ions, for example, of alkaline earth metals, easily form different coordination polyhedra. Synthesis of new hydrates can significantly expand the range of available compounds, including potentially useful functional properties.

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Держатели документа:
Сибирский федеральный университет
Институт физики им. Л.В. Киренского, ФИЦ КНЦ СО РАН Россия

Доп.точки доступа:
Молокеев, Максим Сергеевич; Molokeev, M. S.; Лесников, Максим Кириллович; Lesnikov M. K.; Golovnev N. N.

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    Синтез алкинильных комплексов циклопентадиенилдикарконил железа в условиях реакций pd/cu-катализируемого m-c сочетания / В. В. Верпекин [и др.] // Полифункциональные химические материалы и технологии : матер. междунар. науч. конф. : в 2-х т. - 2019. - Т. 1. - С. 174-175. - Исследование выполнено за счет гранта Российского научного фонда (проект № 18-73-00150) . - ISBN 978-5-6042143-9-8
   Перевод заглавия: Synthesis of iron cyclopentadienyldicarbonyl alkynyl complexes in conditions of pd/cu-catalyzed m-c cross-coupling reactions
Аннотация: Reactions between cyclopentadienyliron dicarbonyl iodide and terminal alkynes containing such substituents as ortho-, meta-, para-pyrydyl, 2-thiophenyl, 2,1,3-benzothiadiazole in condition of Pd/Cu-catalyzed cross-coupling are studied. New synthetic methods for о-alkynyl iron complexes are developed.

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Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Верпекин, Виктор Васильевич; Васильев, Александр Дмитриевич; Vasiliev, A. D.; Павленко, Нина Ивановна; Семейкин, О. В.; Крейндлин, А. З.; Полифункциональные химические материалы и технологии(2019 ; май. ; 22-25 ; Томск); Томский государственный университет
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    Реакции фенилацетиленидных комплексов золота (i) и фенилвинилиденов марганца и рения / В. В. Верпекин [и др.] // Полифункциональные химические материалы и технологии : матер. междунар. науч. конф. : в 2-х т. - 2019. - Т. 1. - С. 172-173. - Исследование выполнено при финансовой поддержке Российского фонда фундаментальных исследований, Правительства Красноярского края, Красноярского краевого фонда науки в рамках научного проекта «Новые соединения на основе золота и благородных металлов: синтез, физико-химические свойства, каталитическая способность» (грант №18-43-240010) . - ISBN 978-5-6042143-9-8
   Перевод заглавия: Reactions of gold (i) phenylacetylide complexes with manganese and rhenium phenylvinyidene complexes
Аннотация: A reactivity of gold phenylacetylides (L)Au-C=C-Ph (L = SMe2, C4H8S, C5H5N) towards the vinylidene complexes of rhenium and manganese containing a metallaallene system M=C=C are studied for the first time.

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Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Верпекин, Виктор Васильевич; Васильев, Александр Дмитриевич; Vasiliev, A. D.; Павленко, Нина Ивановна; Зимонин, Дмитрий Валерьевич; Бурмакина, Галина Вениаминовна; Полифункциональные химические материалы и технологии(2019 ; май. ; 22-25 ; Томск); Томский государственный университет
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Using Redox-Active pi Bridging Ligand as a Control Switch of Intramolecular Magnetic Interactions / X. Z. Ma [et al.] // J. Am. Chem. Soc. - 2019. - Vol. 141, Is. 19. - P. 7721-7725, DOI 10.1021/jacs.9b03044. - Cited References: 38. - This work was supported by the ANR (ANR-16-CE29-0001-01, Active-Magnet project), the University of Bordeaux, the Region Nouvelle Aquitaine, the CNRS, the MOLSPIN COST action CA15128 and the Chinese Scholarship Council (CSC) for the PhD funding of X.M. E.A.S. thanks EPSRC for support (EP/N006895/1), the IRIDIS High Performance Computing Facility and associated services at the University of Southampton and RSC for travel grant. The authors thank also S. De, D. Woodruff, P. Perlepe, I. Oyarzabal, and S. Exiga for their assistance and fruitful discussions as well as the GdR MCM-2. . - ISSN 0002-7863

РУБ Chemistry, Multidisciplinary
Рубрики:
GROUND-STATE
COMPLEXES
Аннотация: Intramolecular magnetic interactions in the dinuclear complexes [(tpy)Ni(tphz)Ni(tpy)]n+ (n = 4, 3, and 2; tpy, terpyridine; tphz, tetrapyridophenazine) were tailored by changing the oxidation state of the pyrazine-based bridging ligand. While its neutral form mediates a weak antiferromagnetic (AF) coupling between the two S = 1 Ni(II), its reduced form, tphz•–, promotes a remarkably large ferromagnetic exchange of +214(5) K with Ni(II) spins. Reducing twice the bridging ligand affords weak Ni–Ni interactions, in marked contrast to the Co(II) analogue. Those experimental results, supported by a careful examination of the involved orbitals, provide a clear understanding of the factors which govern strength and sign of the magnetic exchange through an aromatic bridging ligand, a prerequisite for the rational design of strongly coupled molecular systems and high TC molecule-based magnets.

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Держатели документа:
CNRS, CRPP, UMR 5031, F-33600 Pessac, France.
Univ Bordeaux, CRPP, UMR 5031, F-33600 Pessac, France.
Univ Bath, CSCT, Claverton Down, Bath BA2 7AY, Avon, England.
ESRF, CS 40220, F-38043 Grenoble 9, France.

Доп.точки доступа:
Ma, Xiaozhou; Suturina, Elizaveta A.; Rouzieres, Mathieu; Platunov, M. S.; Платунов, Михаил Сергеевич; Wilhelm, Fabrice; Rogalev, Andrei; Clerac, Rodolphe; Dechambenoit, Pierre; ANRFrench National Research Agency (ANR) [ANR-16-CE29-0001-01]; University of Bordeaux; Region Nouvelle Aquitaine; CNRSCentre National de la Recherche Scientifique (CNRS); MOLSPIN COST actionEuropean Cooperation in Science and Technology (COST) [CA15128]; Chinese Scholarship Council (CSC)China Scholarship Council; EPSRCEngineering & Physical Sciences Research Council (EPSRC) [EP/N006895/1]; IRIDIS High Performance Computing Facility; University of Southampton; RSC
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    Two novel mixed-ligand Ni(II) and Co(II) complexes with 1,10-phenanthroline: Synthesis, structural characterization, and thermal stability / N. N. Golovnev [et al.] // Chem. Phys. Lett. - 2018. - Vol. 708. - P. 11-16, DOI 10.1016/j.cplett.2018.07.058. - Cited References: 29. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University (4.7666.2017/BP) in 2017-2019. X-ray data from single crystals were obtained with use the analytical equipment of Baikal Center of collective use of SB RAS and with use the analytical equipment of Krasnoyarsk Center of collective use of SB RAS. . - ISSN 0009-2614
   Перевод заглавия: Два новых комплекса смешанных лигандов Ni (II) и Co (II) с 1,10-фенантролином: синтез, структурная характеризация и термическая стабильность
Кл.слова (ненормированные):
Barbituric acid -- 1,10-Phenanthroline complexes -- X-ray diffraction -- Thermal decomposition -- Infrared spectroscopy
Аннотация: Two nickel(II) and cobalt(II) complexes with phenanthroline, [Ni(Phen)(H2O)3Br]Br (1) and [Co(Phen)2(H2O)2](Hba)2·2H2O (2), Phen = 1,10-phenanthroline and Hba− = barbiturate anion, were synthesized and characterized by powder XRD, TGA and FT-IR. Their structures were determined by single crystal X-ray diffraction techniques. The Ni2+ ion is coordinated by two N atoms of Phen molecule, Br− ion and three H2O molecules forming an octahedron. Uncoordinated and coordinated Br− ions are connected with water molecules by OH⋯Br intermolecular hydrogen bonds with the formation of a 2D plane network which is extended into a 3D network by π−π stacking interactions. The [Co(Phen)2(H2O)2]2+ cation contains a six-coordinated cobalt atom chelated by two Phen ligands and two aqua ligands in the cis arrangement. NH⋯O, OH⋯O and CH⋯O intermolecular hydrogen bonds form a 3D net. NH⋯O hydrogen bonds form the infinite chains of Hba–. In addition, coordinated Phen molecules and lattice water molecules are linked via CH⋯OW hydrogen bonds to form infinite zigzag chains. These different chains are connected by OWH⋯O hydrogen bonds. π−π interaction plays an important role in the stabilization of structures 1–2. FT-IR, TGA, the diffuse reflectance, and UV–Vis spectra were also used to characterize these compounds.

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Siberian Federal University, 79 Svobodny Ave., Krasnoyarsk, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, bld. 38 Akademgorodok 50, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, 47 Seryshev Str., Khabarovsk, Russian Federation
Favorsky Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, 1 Favorsky, Irkutsk, Russian Federation

Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Sterkhova, I. V.; Lesnikov, M. K.
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    Two new Cu(II) and Ni(II) 1,10-phenanthroline complexes with anions of barbituric acids in the outer sphere: Synthesis, structure, spectroscopic, magnetic and thermal properties / N. N. Golovnev, M. S. Molokeev, I. V. Sterkhova [et al.] // J. Mol. Struct. - 2020. - Vol. 1219. - Ст. 128526, DOI 10.1016/j.molstruc.2020.128526. - Cited References: 40. - The study was funded by RFBR according to the research project № 19-52-80003 . X-ray data from single crystals were obtained with use the analytical equipment of Baikal Center of collective use of SB RAS and powder pattern were obtained with use the analytical equipment of Krasnoyarsk Center of collective use of SB RAS . - ISSN 0022-2860
   Перевод заглавия: Два новых комплекса 1,10-фенантролина Cu (II) и Ni (II) с анионами барбитуровой кислоты во внешней сфере: синтез, структура, спектроскопические, магнитные и термические свойства
Кл.слова (ненормированные):
Barbituric acids -- Phenanthroline complexes -- X-ray diffraction -- Thermal -- Spectroscopic and magnetic properties
Аннотация: Two new complexes [Cu(Phen)2(H2O)](Hba)2∙3H2O (1) and [Ni(Phen)3](Htba)2]∙Phen∙2H2O (2) (Phen = 1,10-phenanthroline, Hba− = barbiturate ion, Htba− = thiobarbiturate ion) have been synthesized and characterized by elemental analysis, single-crystal and powder XRD, magnetic measurements, TG-DSC, FT-IR, and Vis absorption spectra. Complex 1 shows a distorted square pyramidal geometry around the copper (II) metal center. The coordination around the Ni atom is a distorted octahedron NiN6. The 3D and 2D supramolecular structures of 1 and 2 are formed respectively by intermolecular H-bonds. Two N–H⋯O hydrogen bonds in 1, and N–H⋯O, N–H⋯S hydrogen bonds in 2 form infinite chains. As a result of π–π interactions, similar 4-membered zigzag chains in structures 1 and 2 respectively are formed.

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Siberian Federal University, 79 Svobodny Ave., Krasnoyarsk, 660041, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Bld. 38 Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation
Department of Physics, Far Eastern State Transport University, 47 Seryshev Str., Khabarovsk, 680021, Russian Federation
Favorsky Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, 1 Favorsky, Irkutsk, 664033, Russian Federation
Laboratory of Magnetic Dynamics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Bld. 38 Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Golovnev, N. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Sterkhova, I. V.; Lesnikov, M. K.; Demina, A. V.; Patrin, G. S.; Патрин, Геннадий Семёнович
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    Tuning of the coordination and emission properties of 4-amino-2,1,3-benzothiadiazole by introduction of diphenylphosphine group / T. S. Sukhikh, R. M. Khisamov, D. A. Bashirov [et al.] // Cryst. Growth Des. - 2020. - Vol. 20, Is. 9. - P. 5796-5807, DOI 10.1021/acs.cgd.0c00406. - Cited References: 58. - This work is supported by the Russian Science Foundation (project no. 19-73-00030) and partly by RFBR (viz., powder XRD data processing and determination of the structure of 1. CINF7/INFHINF8/INF using powder XRD) according to the research project no. 19-52-80003. We acknowledge the European Synchrotron Radiation Facility for provision of synchrotron radiation facilities and thank Prof. Andrew N. Fitch. We are grateful to Siberian Supercomputer Centre of Institute of Computational Mathematics and Mathematical Geophysics for computational capability and thank the technical staff of the Institute for the assistance . - ISSN 1528-7483. - ISSN 1528-7505
   Перевод заглавия: Настройка координационных и эмиссионных свойств 4-амино-2,1,3-бензотиадиазола путем введения дифенилфосфиновой группы

РУБ Chemistry, Multidisciplinary + Crystallography + Materials Science, Multidisciplinary
Рубрики:
COMPLEXES
   BENZOTHIADIAZOLE
   CHEMISTRY
   SUBSTITUENTS
   LIGANDS
   PROGRAM
Аннотация: A novel amino-benzothiadiazole bearing diphenylphosphine groups (L) was designed and synthesized. A number of its coordination compounds of Cu(I) (1·0.75C7H8, 2a,b), Pd(II) (4), and Pt(II) (5) were prepared demonstrating the coordination of L ligand via N and/or P atoms. The reaction with strong Lewis acid Zn(II) resulted in the rearrangement of P—N—P to P–P–N moiety and formation of complex 3. The structures of L, 2–5 were determined by single crystal X-ray (XRD) diffraction, while that of 1·0.75C7H8 was determined by powder XRD analysis. Intermolecular secondary bonding of S···S interactions in the compounds, unusual for benzothiadiazoles, was discussed supported by quantum chemical calculations. Differences in the structures of the compounds cause significant changes of photophysical properties. In particular, the position of the electronic absorption band is featured by the conformation of L, viz., the dihedral angle between the benzothiadiazole unit and the P—N—P moiety, as proved by TD-DFT calculations performed on model molecules. The photophysical properties of the compounds also strongly depend on the coordination mode of L: the presence of a bond between the metal and the N atom of the thiadiazole unit plays an essential role in defining the position of the absorption and emission bands as well as emission lifetime of these compounds. The thermally activated delayed fluorescence and phosphorescence mechanisms in a thermal equilibrium were determined for 1·0.75C7H8. Complex 5 features a broad emission band spanning the entire visible region; moreover, it shows an unusual clear-white luminescence, which remains visible even in the daylight.

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Держатели документа:
Russian Acad Sci, Nikolaev Inst Inorgan Chem, Siberian Branch, Novosibirsk 630090, Russia.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Novosibirsk State Univ, Natl Res Univ, Dept Nat Sci, Novosibirsk 630090, Russia.
Shihexi Univ, Dept Chem, Shihezi 832000, Xinjiang, Peoples R China.

Доп.точки доступа:
Sukhikh, Taisiya S.; Khisamov, Radmir M.; Bashirov, D. A.; Komarov, Vladislav Yu; Molokeev, M. S.; Молокеев, Максим Сергеевич; Ryadun, Alexey A.; Benassi, E.; Konchenko, Sergey N.; Russian Science FoundationRussian Science Foundation (RSF) [19-73-00030]; RFBRRussian Foundation for Basic Research (RFBR) [19-52-80003]
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Trinuclear ReFePt clusters with a μ3-phenylvinylidene ligand: synthetic approaches, rearrangement of vinylidene, and redox-induced transformations / V. V. Verpekin, O. S. Chudin, A. D. Vasiliev [et al.] // Dalton Trans. - 2022. - Vol. 51, Is. 1. - P. 324-339, DOI 10.1039/d1dt03750a. - Cited References: 66. - This work was conducted within the framework of the budget project # 0287-2021-0012 for Institute of Chemistry and Chemical Technology SB RAS using the equipment of Krasnoyarsk Regional Research Equipment Centre of Federal Research Centre, SB RAS . - ISSN 1477-9226. - ISSN 1477-9234

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
RAY CRYSTAL-STRUCTURE
METAL-METAL
HETEROBIMETALLIC COMPLEXES
Аннотация: A series of trinuclear μ3-vinylidene ReFePt clusters were synthesized by the application of two approaches: (i) reactions of the binuclear RePt μ-vinylidene complexes with Fe2(CO)9; (ii) ligand substitution or exchange reactions at the Pt atom in the synthesized ReFePt clusters. The molecular structures of CpReFePt(μ3-C==CHPh)(CO)5[P(OEt)3]L [L = CO; P(OEt)3] were determined by an X-ray diffraction study. The obtained compounds were studied by IR and 1H, 13C and 31P NMR spectroscopy. The spectroscopic study revealed that the clusters CpReFePt(μ3-C==CHPh)(CO)5[P(OEt)3]L [L = CO; P(OEt)3] and CpReFePt(μ3-C==CHPh)(CO)6[P(OPri)3] undergo isomerization upon dissolution, resulting in three isomers with different positions of the μ3-vinylidene ligand over the ReFePt core. The redox properties of the clusters were studied by electrochemical methods. The relatively stable cation-radicals obtained by chemical oxidation of CpReFePt(μ3-C==CHPh)(CO)6[P(OPri)3] and CpReFePt(μ3-C==CHPh)(CO)5[P(OEt)3]2 with ferrocenium tetrafluoroborate were characterized by EPR spectroscopy.

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SB RAS, Inst Chem & Chem Technol, Fed Res Ctr, Krasnoyarsk Sci Ctr, Akademgorodok 50-24, Krasnoyarsk 660036, Russia.
SB RAS, Inst Phys, Fed Res Ctr, Krasnoyarsk Sci Ctr, Akademgorodok 50-38, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Svobodny Prospect 79, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Verpekin, Victor V.; Chudin, Oleg S.; Vasiliev, A. D.; Васильев, Александр Дмитриевич; Kondrasenko, Alexander A.; Shor, Aleksey M.; Burmakina, G. V.; Zimonin, D. V.; Maksimov, N. G.; Rubaylo, A. I.; [0287-2021-0012]
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Thermodynamic stability and electron structure of polymeric sandwich complexes of porphyrins with different metals / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. A. - 2012. - Vol. 86, Is. 10. - P. 1567-1569, DOI 10.1134/S0036024412100159. - Cited References: 14 . - ISSN 0036-0244

РУБ Chemistry, Physical
Рубрики:
INITIO MOLECULAR-DYNAMICS
TRANSITION
Кл.слова (ненормированные):
porphyrins -- sandwich complexes -- electron structure -- thermodynamic stability
Аннотация: The thermodynamic stability of different conformers of the polymeric sandwich structures of metalloporphyrins (MeP) is studied by means of quantum chemistry. The possibility of forming stable layered BaP, SrP, ScP, YP, and ZrP structures with shielded and retarded conformation is demonstrated. Shielded conformers are preferable in the case of SrP, BaP, and ScP complexes, while retarded conformers are most advantageous for YP and ZrP complexes. Based on the results from calculating the electron structure of the investigated compounds, we find that SrP and BaP are semiconductors and ScP, YP, and ZrP are electrical conductors.

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Публикация на русском языке Термодинамическая устойчивость и электронная структура полимерных “сэндвичевых” комплексов порфиринов с различными металлами [Текст] / А. А. Кузубов [и др.] // Журн. физ. химии. - 2012. - Т. 86 № 10. - С. 1669-1672

Держатели документа:
[Kuzubov, A. A.
Krasnov, P. O.
Ignatova, N. Yu.
Fedorov, A. S.
Tomilin, F. N.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Kuzubov, A. A.
Krasnov, P. O.
Tomilin, F. N.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Krasnov, P. O.
Fedorov, A. S.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Krasnov, P. O.; Краснов, Павел Олегович; Ignatova, N. Y.; Fedorov, A. S.; Федоров, Александр Семенович; Tomilin, F. N.; Томилин, Феликс Николаевич
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10.

Theoretical study of the toroidal forms of carbon and related endohedral complexes with lithium / A. A. Kuzubov [et al.] // Phys. Solid State. - 2001. - Vol. 43, Is. 10. - P. 1982-1988, DOI 10.1134/1.1410643. - Cited References: 11 . - ISSN 1063-7834

РУБ Physics, Condensed Matter

Аннотация: The atomic and electron structures of toroidal carbon molecules (C-240 and two C-120 isomers) and related endohedral complexes with lithium (Li-2@C-n and Li-4@C-n) were theoretically studied using both nonempirical (3-21G basis set) and semiempirical (MNDO) calculation schemes. For the metal-containing compounds, the behavior of lithium atoms embedded into internal cavities of the carbon framework was studied using methods of molecular dynamics. It is demonstrated that the structure of electron levels of metal-containing carbon complexes exhibits an embedded state in the forbidden band, which appears due to the presence of electrons accepted from metal atoms. The position of this embedded state and the bandgap width depend both on the initial carbon structure and on the amount of metal atoms incorporated. (C) 2001 MAIK "Nauka/Interperiodica".

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Держатели документа:
Krasnoyarsk State Tech Univ, Krasnoyarsk, Russia
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Div, Krasnoyarsk, Russia
ИФ СО РАН
ИХХТ СО РАН
Krasnoyarsk Stt. Tech. University, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Inst. of Chem. and Chem. Technology, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Varganov, S. A.; Tomilin, F. N.; Томилин, Феликс Николаевич
}
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