Chemistry Reference
In-Depth Information
TABLE 10.3
Isomeric Structure Properties of Co
n
(
n
=
2 - 6) Clusters
Spin Moment
(μ
B
)
Total BE
(eV/atom)
HOMO-LUMO
Gap (eV)
a
Structure
Symmetry
w
l
−
w
h
(cm
−1
)
b
(2-1)
Linear
D
∞
h
4
0.85
0.41
329
(3-1)
Linear
D
∞
h
7
1.20
1.04
80,.237
(3-2)
Linear
C
s
3
1.09
0.65
34,.282
(3-3)
Isosceles.
triangle
C
2v
7
0.98
0.57
151,.305
(3-4)
Isosceles.
triangle
C
2v
5
0.97
0.51
112,.318
(4-1)
Out-of-plane.
rhombus
C
s
10
1.37
0.94
16,.260
(4-2)
Rhombus
C
2v
10
1.35
0.62
80,.260
(4-3)
Rhombus
D
2h
8
1.35
0.73
97,.299
(4-4)
Y-like
C
s
8
1.31
0.66
19,.320
(4-5)
Arc-like
C
s
10
1.22
0.71
47,.245
(5-1)
W-like
C
s
11
1.54
0.81
98,.297
(5-2)
Capped.
rhombus
C
1
11
1.51
0.77
74,.285
(5-3)
Bipyramid
D
3h
13
1.50
0.71
114,.301
(5-4)
Pentagon
C
1
11
1.49
0.68
91,.244
(5-5)
Pyramid
C
4v
11
1.49
0.54
77,.314
(6-1)
Distorted.
octahedron
D
3
14
1.71
0.58
94,.296
(6-2)
Triangle
D
3h
12
1.67
0.85
89,.272
(6-3)
Face-capped.
bipyramid
C
2
14
1.67
0.54
82,.284
(6-4)
W-like
C
s
12
1.64
0.58
69,.334
(6-5)
Trigonal.
prism
D
3h
14
1.63
0.54
85,.286
(6-6)
Pentagonal.
pyramid
C
1
8
1.57
0.55
66,.294
Source:
. Reprinted.from.
Chem. Phys
.,.354,.Sebetci,.A.,.Cobalt.clusters.(Co
n
,.
n
.<=.6).and.their.anions,.
196-201,.Copyright.(2008)..With.permission.from.Elsevier.
a.
β.spin.
b.
Lowest.and.highest.vibrational.frequencies.
2.21.Å.and.the.other.pair.is.2.25.Å..The.next.two.lowest.energy.conigurations.are.
planar.rhombus.structures.with.
C
2v
.and.
D
2h
.symmetries,.which.have.spin.moments.
of.10.and.8.μ
B
,.respectively..They.are.nearly.degenerate.having.a.BE.of.1.35.eV/atom..
The.fourth.isomer.has.a.Y-like.structure.in.the.nonet.state.with.an.energy.0.06.eV/
atom.higher.than.the.ground.state..The.ifth.locally.stable.isomer.of.the.tetramer.is.a.
linear.structure,.as.shown.in.Figure.10.5..An.initially.tetrahedral.structure.becomes.
an.out-of-plane.rhombus.after.optimization,.which.is.consistent.with.the.calculations.
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