Carbide induced reconstruction of monatomic steps on Ni(111) - A density functional study

Martin Andersson, Frank Abild-Pedersen

Research output: Contribution to journalJournal articleResearchpeer-review

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 languageEnglish
JournalSurface Science
Volume601
Issue number3
Pages (from-to)649-655
ISSN0039-6028
DOIs
Publication statusPublished - 2007

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