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