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Nanoscience and Technology: An International Journal
Главный редактор: Sergey A. Lurie (open in a new tab)

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ISSN Печать: 2572-4258

ISSN Онлайн: 2572-4266

The Impact Factor measures the average number of citations received in a particular year by papers published in the journal during the two preceding years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) IF: 1.3 To calculate the five year Impact Factor, citations are counted in 2017 to the previous five years and divided by the source items published in the previous five years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) 5-Year IF: 1.7 The Immediacy Index is the average number of times an article is cited in the year it is published. The journal Immediacy Index indicates how quickly articles in a journal are cited. Immediacy Index: 0.7 The Eigenfactor score, developed by Jevin West and Carl Bergstrom at the University of Washington, is a rating of the total importance of a scientific journal. Journals are rated according to the number of incoming citations, with citations from highly ranked journals weighted to make a larger contribution to the eigenfactor than those from poorly ranked journals. Eigenfactor: 0.00023 The Journal Citation Indicator (JCI) is a single measurement of the field-normalized citation impact of journals in the Web of Science Core Collection across disciplines. The key words here are that the metric is normalized and cross-disciplinary. JCI: 0.11 SJR: 0.244 SNIP: 0.521 CiteScore™:: 3.6 H-Index: 14

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QUANTUM-MECHANICAL MODELING OF HYDROGEN ADSORPTION ON CARBON NANOTUBES

Том 1, Выпуск 4, 2010, pp. 327-343
DOI: 10.1615/NanomechanicsSciTechnolIntJ.v1.i4.50
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Краткое описание

Investigation of the energetic and structural features of physical adsorption of molecular hydrogen on carbon nanotubes (CNTs) was carried out within the framework of the semiempirical quantum-mechanical method with the use of the original NDDO/sp-spd package in the regime of parallel computation (Original Package, 2009). Various variants of hydrogen adsorption relative to nanotubes were considered, namely, the positions of hydrogen molecules at different distances from the nanotube walls in the direction perpendicular to the central axis and along it. Hydrogen adsorption inside and outside open carbon nanotubes in different positions relative to the surface of nanotubes was considered. Both single-wall and double-wall carbon nanotubes were considered in the work. It is shown for the former that the energy of physical adsorption of a hydrogen molecule inside nanotubes is higher than the energy of adsorption on the outside of the tubes. It turned out for the latter that the adsorption of hydrogen between the layers of the tubes is energetically more beneficial. In the case of single-layer carbon nanotubes, the dependence of the hydrogen adsorption energy on the diameter of the tube and its chirality was considered. The ʺarmchairʺ and ʺzig-zagʺ types of nanotubes were used. Calculations showed that carbon nanotubes of different chirality but similar in diameter virtually identically adsorb hydrogen, but with increase in the diameter of a nanotube hydrogen adsorption becomes less advantageous energetically. Moreover, adsorption of hydrogen in nanotubes containing nanoinclusions of some transition metals was considered. These metals can naturally and partially fill nanotubes in the course of their catalytic synthesis where they are used as catalysts. In particular, it is shown that nanoclusters of iron and cobalt inside single-layer and multilayer carbon nanotubes activate them increasing considerably the energy of hydrogen adsorption inside nanotubes modified by the metals. The obtained results of modeling agree well with the well-known experimental data (Dillon et al., 1997; Li et al., 2001; Ye et al., 1999; Liu et al., 1999).

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