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Nanoscience and Technology: An International Journal
ESCI SJR: 0.219 SNIP: 0.484 CiteScore™: 0.37

ISSN Druckformat: 2572-4258
ISSN Online: 2572-4266

Nanoscience and Technology: An International Journal

Formerly Known as Nanomechanics Science and Technology: An International Journal

DOI: 10.1615/NanomechanicsSciTechnolIntJ.v5.i3.30
pages 191-199

MOLECULAR DYNAMICS CALCULATION OF HYDROGEN CHEMISORPTION ON THE SURFACE OF SINGLE-WALLED CARBON NANOTUBES

Sergey Gromov
National University of Science and Technology "MISIS", 4 Leninsky Ave., Moscow, 119049, Russian Federation
Yu. Ponomareva
National University of Science and Technology "MISIS", 4 Leninsky Ave., Moscow, 119049, Russian Federation

ABSTRAKT

Three types of single-walled carbon nanotubes (5,5), (9,5), (9,9) were simulated with the aid of the molecular dynamics method to investigate the hydrogen adsorption process using the AIREBO potential. The obtained data allowed one to show the relation between nanotube chirality parameters and maximum hydrogen uptake. It was also found that surface charge of chiral CNT's could not be compensated for the same amount of time that leads to fully neutral surface of armchair type CNT's.


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