OUTGASSING OF HYDROGEN M. Leisch

Institute of Solid State Physics
Electronic structure on stepped surface
Tersoff (1981):
Calculations for flat and stepped Ni (111) surfaces show that sites of
highest coordination have a less completely filled d band and tend to be the
most active sites on a surface.
Site coord. nr. ∆n total ∆n sp ∆n d
bulk 12 0 0 0
d
b
a
c
surface 9 -0.11 -0.29 0.18
atom a 7 -0.18 -0.49 0.31
step
atom b 7 -0.18 -0.50 0.32
atom c 11 -0.04 -0.08 0.04
atom d 10 -0.08 -0.19 0.11
∆n… change in total electron occupation (with respect to the bulk) for s, p
and d electrons
[1] J. Tersoff and L. M. Falicov, Phys. Rev. B 24 (2), 754 (1981)
Professor Manfred Leisch Horst Cerjak, 19.12.2005 63rd IUVSTA Workshop Avila September 17, 2010
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