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Surface energies and work functions of the transition metal carbides
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0001-8748-3890
KTH, Superseded Departments, Materials Science and Engineering.
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2004 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 557, no 03-jan, 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 (10 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.

Place, publisher, year, edition, pages
2004. Vol. 557, no 03-jan, 243-254 p.
Keyword [en]
surface energy, work function measurements, carbides, Ab initio quantum chemical methods and calculations, density functional calculations, surface electronic phenomena (work function, surface potential, surfaces states, etc.), greens-function method, nacl-type structure, electronic-structure, cohesive properties, carbon vacancies, tic(001) surface, band-structure, nitrides, relaxation, physics
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-23429DOI: 10.1016/j.susc.2004.03.050ISI: 000221511700027ScopusID: 2-s2.0-2342620739OAI: diva2:342127
QC 20100525 QC 20111026Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-10-26Bibliographically approved

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Hugosson, Håkan WilhelmRuban, Andrei V.
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