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Clustering of functional molecules on a single‐walled carbon‐nanotube surface and its effect on hydrogen storage
Author(s) -
Iyakutti K.,
Surya V. J.,
Rajarajeswari M.,
Venkataramanan N. S.,
Kawazoe Y.
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200945314
Subject(s) - carbon nanotube , molecule , adsorption , cluster analysis , surface modification , hydrogen storage , chemical physics , materials science , hydrogen bond , carbon fibers , chemistry , computational chemistry , hydrogen , nanotechnology , organic chemistry , composite material , computer science , machine learning , composite number
This first‐principles study deals with the effect of clustering of different functional molecules adsorbed on the surface of the single‐walled carbon nanotubes (SWCNTs) (5, 5). Here we report the results of our investigation on the effect of clustering on storage capacity, the nature of H 2 bonding and strength of H 2 binding. The investigation is carried out for (5, 5) SWCNT functionalized with different types of hydrogen‐rich molecules such as AlH 3 , NH 3 , BH 3 and NiH 2 . In the case of AlH 3 , the clustering turns into dimerization with the adsorption of H 2 . This is distinctly different from the other three cases. Weak clustering is observed for full coverage of NH 3 molecules. The clustering starts with higher coverage of H 2 molecules in the case of SWCNT functionalized with BH 3 molecules. The clusters of NiH 2 molecules, chemisorbed on the surface of carbon nanotube, are observed. Our study indicates that depending upon the materials used for the functionalization, the clustering pattern is different and the effect on the above‐mentioned factors is also different.