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In-Depth Information
1
5
4
3
5
6
4
6
2
1
3
3
2
2
1
6
5
4
Cu
6
(D
3h
)
Cu
6
(C
5v
)
Cu
6
(C
2v
)
5
6
4
7
5
7
3
4
5
4
1
3
2
1
2
1
6
2
3
8
7
6
Cu
7
(D
5h
)
Cu
7
(C
3v
)
Cu
8
(C
2v
)
9
7
8
8
6
5
6
3
2
4
3
4
3
1
2
5
4
2
1
5
1
7
6
7
8
9
Cu
8
(T
d
)
Cu
9
(C
a
)
Cu
9
(C
2v
)
4
9
4
6
6
7
8
5
3
9
9
3
7
6
1
1
5
3
10
10
1
4
7
2
2
5
8
2
8
Cu
9
(C
3v
)
Cu
10
(D
4d
)
Cu
10
(D
2h
)
FIGURE 9.10
Structures. of. the. most. stable. neutral. copper. clusters. with. 6-10. atoms..
(Reprinted.from.Jug,.K..et.al.,.
J. Chem. Phys
.,.116(11),.March.15,.4497,.2002..With.permission.)
cage..The.same.structure.was.obtained.in.[152]..It.can.be.obtained.by.bicapping.the.
T
d
.structure.of.Cu
8
.over.the.two.squares..A.D
2h
.structure.lies.8.kcal/mol.higher.in.
energy..The.optimized.structures.of.the.global.minima.of.the.larger.cationic.
Cu
n
+
.and.
Cu
n
−
.clusters.with.
n
.=.6-10.are.depicted.in.Figure.9.11.
Turning. the. discussion. to. the. positively. charged. copper. clusters,. from. Figures.
9.9.through.9.11,.we.see.that.Cu
5
,.Cu
6
,.and.Cu
9
.undergo.the.most.substantial.struc-
tural. changes. upon. ionization.. The. irst. two. clusters. acquire. a. three-dimensional.
structure.compared.to.the.planar.structure.of.the.neutral.molecules..In.the.case.of.
Cu
9
,.the.second.lowest-lying.neutral.structure.is.found.to.be.more.favorable.for.the.
cation.
Compared.to.the.neutral.species,.the.most.signiicant.structural.changes.for.the.
anionic.systems.are.observed.for.
Cu
3
−
,.
Cu
6
−
,.and.
Cu
9
−
.(Figure.9.11)..The.irst.system.
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