Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 12727-12731 |
| Number of pages | 5 |
| Journal | Nanoscale |
| Volume | 6 |
| Issue number | 21 |
| DOIs | |
| State | Published - 7 Nov 2014 |