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Comparison of the Dynamics of MIL-53(Cr) and MIL-47(V) Frameworks Using Neutron Scattering and DFT Methods Научная публикация

Конференция 4th International Workshop on Dynamics in Confinement
03-05 мар. 2010 , Grenoble
Журнал European Physical Journal: Special Topics
ISSN: 1951-6355 , E-ISSN: 1951-6401
Вых. Данные Год: 2010, Том: 189, Номер: 1, Страницы: 263-271 Страниц : 9 DOI: 10.1140/epjst/e2010-01331-y
Ключевые слова INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; METAL-ORGANIC FRAMEWORKS; WAVE BASIS-SET; TRANSITION; SIMULATION; SOLIDS
Авторы Kolokolov D.I. 1,2 , Jobic H. 1 , Stepanov A.G. 2 , Plazanet M. 3 , Zbiri M. 4 , Ollivier J. 4 , Guillerm V. 5 , Devic T. 5 , Serre C. 5 , Férey G. 5
Организации
1 Institut de Recherches sur la Catalyse et l’Environnement de Lyon, CNRS, UMR 5256, Universite Lyon 1, 2 avenue Albert Einstein, 69626 Villeurbanne, France
2 Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Science, Prospekt Akademika, Lavrentieva 5, Novosibirsk 630090, Russia
3 Laboratoire de Spectrometrie Physique, CNRS, Universite Joseph Fourier, BP. 87, 38402 Saint-Martin-d’Heres, France
4 Institut Laue-Langevin, BP. 156, 38042 Grenoble, France
5 Institut Lavoisier, UMR CNRS 8180, Universite de Versailles Saint-Quentin-en-Yvelines, 78035 Versailles Cedex, France

Информация о финансировании (2)

1 Российский фонд фундаментальных исследований 09-03-93113
2 The French National Research Agency

Реферат: The low-frequency modes of MIL-47(V) and MIL-53(Cr) frameworks have been measured by inelastic neutron scattering. The librational modes of benzene are very close in frequency in the two structures. First-principles calculations have been performed to assign the measured spectra. The calculated values of the rotational barriers of the benzene rings are in reasonable agreement with experimental data. The relatively large barriers (413–588 meV) explain the absence of quasi-elastic broadening on the neutron time scale.
Библиографическая ссылка: Kolokolov D.I. , Jobic H. , Stepanov A.G. , Plazanet M. , Zbiri M. , Ollivier J. , Guillerm V. , Devic T. , Serre C. , Férey G.
Comparison of the Dynamics of MIL-53(Cr) and MIL-47(V) Frameworks Using Neutron Scattering and DFT Methods
European Physical Journal: Special Topics. 2010. V.189. N1. P.263-271. DOI: 10.1140/epjst/e2010-01331-y WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
Поступила в редакцию: 1 сент. 2010 г.
Принята к публикации: 14 сент. 2010 г.
Опубликована в печати: 1 окт. 2010 г.
Опубликована online: 12 нояб. 2010 г.
Идентификаторы БД:
Web of science: WOS:000284101100026
Scopus: 2-s2.0-78449248799
РИНЦ: 16702853
Chemical Abstracts: 2012:7111
Chemical Abstracts (print): 157:340763
OpenAlex: W2148547720
Цитирование в БД:
БД Цитирований
Web of science 35
Scopus 33
РИНЦ 31
OpenAlex 29
Альметрики: