Nitrogen adsorption on Fe(111), (100), and (110) surfaces

Jens Jørgen Mortensen, Veronica Ganduglia-Pirovano, Lars Bruno Hansen, Bjørk Hammer, Per Stoltze, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articlepeer-review

Abstract

Adsorption energies and structures for N atoms on three low-index surfaces of Fe have been calculated using density functional theory (DFT) and the generalized gradient approximation (GGA). At low N coverage the adsorption energy on Fe(100) is found to be similar to 0.7 eV higher than on the (111) and (110) surfaces - particularly the c(2 x 2)-N/Fe(100) structure with the N atoms in four-fold sites is very stable. We attribute the differences in adsorption energy to the lack of four-fold sites on the (111) and (110) surfaces, We suggest that at higher N coverages, islands with a structure similar to the c(2 x 2)-N/Fe(100) structure will form on the (111) and (110) surfaces. (C) 1999 Elsevier Science B.V. All rights reserved.
Original languageEnglish
JournalSurface Science
Volume422
Issue number1-3
Pages (from-to)8-16
ISSN0039-6028
DOIs
Publication statusPublished - 1999

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