Abstract
We present density functional calculations for carbon adsorption at the two types of monatomic steps on a Ni(111) surface. We show that it is thermodynamically favourable to make a carbon induced clock-type reconstruction at the close-packed step with a [111] step geometry, which creates fourfold sites at the step-edge. It is furthermore possible to extend the carbide with the clock reconstructed geometry onto the upper terrace with a net energy gain compared to adsorption of carbon on unreconstructed close-packed steps or terrace sites on Ni(111). Our findings explain the fact that carbide islands start to grow preferentially on the close-packed steps as has been observed using scanning tunneling microscopy.
Original language | English |
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Journal | Surface Science |
Volume | 601 |
Issue number | 3 |
Pages (from-to) | 649-655 |
ISSN | 0039-6028 |
DOIs | |
Publication status | Published - 2007 |