Surface energy of M(2)AC(0001) determined by density functional theory (M = Ti, V, Cr; A = Al, Ga, Ge)
2007 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 601, no 4, 896-899 p.Article in journal (Refereed) Published
We have studied the correlation between the valence electron configuration and the electronic structure of M(2)AC(0001) surfaces (M = Ti, V, Cr; A = Al, Ga, Ge) by density functional theory. The A surface termination is the most stable configuration for all systems studied according to our surface energy data. As the M valence electron population is increased, the surface energy increases by 22% and 12% for A = Al and Ga, respectively, while it decreases by 29% for A = Ge. This can be understood by evaluating the valence electron concentration induced changes in the surface density of states. Antibonding surface Md-Ap states are present as Ti is substituted by Cr in M(2)AC(0001) for A = Al and Ga, while antibonding surface Md-Ap states are not present as Ti is substituted by Cr in M2GeC(0001).
Place, publisher, year, edition, pages
2007. Vol. 601, no 4, 896-899 p.
density functional theory, surface energy, carbides
Physical Sciences Chemical Sciences
IdentifiersURN: urn:nbn:se:uu:diva-145488DOI: 10.1016/j.susc.2006.11.025ISI: 000245155800005OAI: oai:DiVA.org:uu-145488DiVA: diva2:396276