Chemistry Reference
In-Depth Information
Fig. 6.2 Water tetramer (a)-(b), pentamer (c)-(d), and hexamer (e)-(f) on a Cu(111) surface.
Reprinted with permission from Ref. [
21
]. Copyright 2007, RSC Publishing
Fig. 6.3 Sequential STM
images of the formation of a
water trimer. a A monomer
and dimer are imaged. b They
diffuse on a Cu(110) surface
at 6 K and associate
spontaneously when the two
species sufficiently come
close to each other. c The
produced trimer appears as a
triangle-shaped protrusion.
The STM images were
acquired at V
s
= 24 mV and
I
t
= 0.5 nA. The image size
is 30 9 50 Å. The white
dashed line in the images
represents the atomic row of
Cu(110)
(Footnote 1 continued)
pseudopotentials. In the calculations the trimers were put on one side of five-layer slabs with
(3 9 4) periodicities and artificial electrostatic interaction was eliminated by the effective
screening medium method [M. Otani and O. Sugino, Phys. Rev. B 73, 115407 (2006); I. Hamada
et al. ibid. 80, 165411 (2009).]. Brillouin zone sampling was done using 4 9 4 Monkhorst-Pack
[H. J. Monkhorst and J. D. Pack, Phys. Rev B 13, 5188 (1976).] k-point sets for the cell.
