The formation energy for steps and kinks on cubic transition metal surfaces

Levente Vitos, Hans Lomholt Skriver, Janos Kollàr

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

We have used our first-principles database of surface energies for metals in conjunction with the concept of vicinal surfaces to derive the energies of formation of monoatomic steps and corresponding kinks on close-packed surface facets of bcc and fee transition metals. The entries in the database allow for a direct calculation of the energies of a number of important steps. For the remaining steps and for all the kinks the energies of formation have been estimated from pair potential expansions of the entries in the database. (C) 1999 Elsevier Science B.V. All rights reserved.
Original languageEnglish
JournalSurface Science
Volume425
Issue number2-3
Pages (from-to)212-223
ISSN0039-6028
DOIs
Publication statusPublished - 1999

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