Articles with "chains terminated" as a keyword



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Hydrogen storage on chains-terminated fullerene C20 with density functional theory

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Published in 2020 at "Chemical Physics Letters"

DOI: 10.1016/j.cplett.2020.137940

Abstract: Abstract In this paper, Carbon atomic chains-terminated C20 (C20-4C5) and boron-nitrogen atomic chains-terminated C20 (C20-4B3N2) are designed theoretically. Ti-decorated C20-4C5 and C20-4B3N2 is used to study the hydrogen storage capacity by first-principles density functional theory… read more here.

Keywords: c20 4c5; hydrogen storage; chains terminated; density ... See more keywords