Библиотека института физики им. Л.В. Киренского СО РАН

Главная

Базы данных

Труды сотрудников ИФ СО РАН - результаты поиска

Вид поиска

Каталог книг и брошюр библиотеки ИФ СО РАН

Каталог журналов библиотеки ИФ СО РАН

Труды сотрудников ИФ СО РАН

Область поиска

Формат представления найденных документов:
полный	информационный	краткий

Отсортировать найденные документы по:
автору	заглавию	году издания	типу документа

Поисковый запрос: (<.>S=FUNCTIONALS<.>)

Общее количество найденных документов : 2
Показаны документы с 1 по 2

Ab initio LC-DFT study of graphene, multilayer graphenes and graphite / P. V. Avramov [et al.] // Chem. Phys. Lett. - 2011. - Vol. 508, Is. 1-3. - P. 86-89, DOI 10.1016/j.cplett.2011.04.016. - Cited References: 32. - 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. . - ISSN 0009-2614

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
DENSITY
   NANORIBBONS
   PERFORMANCE
   FUNCTIONALS
   FULLERENE
   COBALT
   FILMS
Аннотация: Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.

WoS,
Scopus,
Смотреть статью,
Читать в сети ИФ
Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
[Avramov, Pavel V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, Hiroshi
}
Найти похожие

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.

Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
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]
}
Найти похожие