Chemistry Reference
In-Depth Information
z
(Å)
z
(Å)
-30
-20
-10
0
10
20
30
-30
-20
-10
0
10
20
30
3.0
(a)
(b)
2.5
2.0
1.5
1.0
0.5
0.0
1.25
(c)
(d)
1.00
0.75
0.50
0.25
0.00
-30
-25
-20
-15
-10
-5
-30
-25
-20
-15
-10
-5
z
(Å)
z
(Å)
3.0
Original
× 4
× 16
(e)
2.5
2.0
1.5
1.0
0.5
0.0
-20
-10
0
10
20
z
(Å)
FIGURE 5.7 (See color insert.)
(a).Density.proiles.obtained.for.classical.MD.simulations.
of.Na,.for.a.cell.having.the.same.number.of.atoms.as.in.the.(001).ab.initio.simulations.(red.
curves),.and.for.a.slab.of.twice.the.thickness.(black.curves),.at.temperature.
T
.=.650.K..(b).As.
for.(a),.but.at.temperature.
T
.=.750.K..(c).Surface.parts.of.the.density.proiles.for.the.slabs.in.(a).
overlaid..(d).The.surface.parts.of.the.density.proiles.for.the.slabs.in.(b).overlaid..(e).Density.
proiles.for.classical.MD.simulations.of.a.slab.having.the.same.thickness.as.the.(001).ab.initio.
simulations. (black. curve),. and. for. cells. having. 4. and. 16. times. the. cross-sectional. area. (red.
and.green.curves,.respectively)..(Adapted.with.permission.from.Walker,.B.G..et.al.,.
J. Chem.
Phys
.,.124,.174702,.copyright.2006,.American.Institute.of.Physics.)
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