Formation energy for steps and kinks on cubic transition metal surfaces

L. Vitos, H. L. Skriver, J. Kollár

Research output: Contribution to journalArticle

55 Citations (Scopus)

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 fcc 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.

Original languageEnglish
Pages (from-to)212-223
Number of pages12
JournalSurface Science
Volume425
Issue number2
DOIs
Publication statusPublished - Apr 20 1999

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energy of formation
metal surfaces
Transition metals
transition metals
entry
Interfacial energy
surface energy
flat surfaces
Metals
expansion
metals
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Formation energy for steps and kinks on cubic transition metal surfaces. / Vitos, L.; Skriver, H. L.; Kollár, J.

In: Surface Science, Vol. 425, No. 2, 20.04.1999, p. 212-223.

Research output: Contribution to journalArticle

Vitos, L. ; Skriver, H. L. ; Kollár, J. / Formation energy for steps and kinks on cubic transition metal surfaces. In: Surface Science. 1999 ; Vol. 425, No. 2. pp. 212-223.
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