Structure of Liquid Metal Surfaces: A First Principles Perspective - Metallic Systems: A Quantum Chemist's Perspective - page 156

3.0

Surface regions

2.5

2.0

1.5

1.0

Layers

0.5

Inner region

0.0

-5 0 5 10 15 20 25 30

z (Å)

FIGURE 5.12 Division. of. the. free. surface. simulations. (modeled. as. slabs. of. atoms,. with.
vacuum.on.either.side).into.surface,.and.inner.regions,.for.examination.of.structure.within.the.
plane.of.the.surface..The.extents.of.the.different.regions.are.determined.from.the.stable.time-
averaged.transverse.density.proiles.(that.illustrated.is.for.the.(001).simulation.at. T .=.400.K)..
(Adapted.with.permission.from.Walker,.B.G..et.al.,. J. Chem. Phys .,.127,.134703,.copyright.
2007,.American.Institute.of.Physics.)

40

30

20

10

0

30

20

10

0

0 5 10

Number of neighbors

0 5 10 15

Number of neighbors

FIGURE 5.13 (See color insert.) Nearest. neighbor. distributions. within. the. different.
regions.of.the.liquid.surfaces.simulated.with.ab.initio.molecular.dynamics.from.Refs..[70,74]..
As.indicated.by.the.bar.to.the.right.of.the.plots:.black.lines.refer.to.the.surface.layers.and.red.
lines.to.the.inner.layers..The.labeling.of.the.panels.is.as.in.Figure.5.5..(Adapted.with.permis-
sion. from. Walker,. B.G.,. Ab Initio Molecular Dynamics Studies of Liquid Metal Surfaces ,.
PhD. thesis,. University. of.Cambridge,. copyright. 2004;. Walker,.B.G.. et al.,. J. Chem. Phys .,.
127,.134703,.copyright.2007,.American.Institute.of.Physics.)