Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5425399 | Surface Science | 2007 | 7 Pages |
Abstract
We present density functional calculations for carbon adsorption at the two types of monatomic steps on a Ni(1Â 1Â 1) surface. We show that it is thermodynamically favourable to make a carbon induced clock-type reconstruction at the close-packed step with a [1Â 1Â 1] 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(1Â 1Â 1). 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.
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Authors
M.P. Andersson, F. Abild-Pedersen,