The electronic and geometric structures of carbyne on various transition metal surfaces were investigated by theoretical calculations. It was found that carbyne on non-active metal surfaces has a polyynic structure, while a polycumulenic structure is more stable on active catalyst surfaces. The self-assembly of carbyne on a metal substrate could lead to the synthesis of graphyne.
Q. Yuan and F. Ding, Nanoscale, 2014, 6, 12727 DOI: 10.1039/C4NR03757J
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