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Abstract: The encapsulation of hydrogen-terminated nanosized diamond fragments theso-called diamondoids into armchair single walled carbon nanotubes withdiameters in the range of 1.0 up to 2.2 nm has been investigated usingclassical molecular dynamics simulations. Diameter dependent molecular orderedphases were found for the encapsulation of adamantane C10H16, diamantaneC14H20, and dihydroxy diamantane C14H20O2. The same types of chiral orderedphases double, triple, 4- and 5-stranded helices observed for theencapsulation of C60 molecules were also observed for diamondoids. On the otherhand, some achiral phases comprising layered structures were not observed. Ourresults also indicate that the modification of diamantane throughfunctionalization with hydroxyl groups can lead to an enhancement of thepacking of molecules inside the nanotubes compared to nonfunctionalizedcompounds. Comparisons to hard-sphere models are also presented revealingdifferences, specially when more asymmetrical diamondoids are considered. Forlarger structures adamantane tetramers we have not observed long-rangeordering for nanotubes with diameters in the range of 1.49 to 2.17 nm but onlya tendency to form incomplete helical structures.



Author: Karla S. Troche, Vitor R. Coluci, Douglas S. Galvao

Source: https://arxiv.org/







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