liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
Surface energies and work functions of the transition metal carbides
Uppsala University, and KTH.
Uppsala University.
Uppsala University.
Technical University of Denmark.
Show others and affiliations
2004 (English)In: Surface Science, ISSN 0039-6028, Vol. 557, no 1-3, 243-254 p.Article in journal (Refereed) Published
Abstract [en]

We have performed an ab initio study of the surface energies, surface electronic structures and work functions for the (1 0 0) surface of the, existent and hypothetical, cubic 3d (Sc-Cu), 4d (Zr-Ag) and 5d (La-Au) transition metal carbides. The calculated surface energies have been compared to predictions using a so-called bond-cutting model and a model based on the so-called bonding energies. The absolute values and rough trends of the surface energies are fairly well predicted within the simple bond-cutting model, as compared to fully self-consistent calculations, while both trends and absolute values are well reproduced within the bonding energy model. The electronic structure (densities of states) of the transition metal carbides at the surface and in the bulk have been calculated. The trends are discussed in relation to the behavior of the surface energy and the work function across the series. © 2004 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2004. Vol. 557, no 1-3, 243-254 p.
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-30625DOI: 10.1016/j.susc.2004.03.050Local ID: 16219OAI: diva2:251448
Available from: 2009-10-09 Created: 2009-10-09 Last updated: 2011-01-12

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Abrikosov, Igor
By organisation
The Institute of TechnologyTheoretical Physics
In the same journal
Surface Science
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 34 hits
ReferencesLink to record
Permanent link

Direct link