Chemistry Reference
In-Depth Information
TABLE 10.7
Isomeric Structure Properties of Pt
n
(
n
=
4-6) Clusters with and without SO Coupling
Symmetry
Spin Moment (μ
B
)
Total BE (eV/atom)
HOMO-LUMO Gap (eV)
w
l
-
w
h
(cm
−1
)
a
Non-SO
SO
Non-SO
SO
Non-SO
SO
SO Energy (eV/atom)
Non-SO
b
SO
Non-SO
SO
(4-1)
C
3v
D
2d
2
3.64
2.12
1.91
0.21
1.60
1.16
80,.215
99,.215
(4-2)
C
2v
C
2v
4
2.10
2.07
1.88
0.19
1.89
1.43
50,.213
44,.206
(4-3)
D
4h
D
4h
0
0.00
2.06
1.83
0.24
1.58
1.49
9,.198
41,.187
(4-4)
C
s
C
1
4
3.49
1.99
1.83
0.16
2.32
1.90
42,.234
48,.241
(5-1)
C
2v
C
2v
6
5.58
2.32
2.13
0.19
1.58
1.63
47,.209
51,.197
(5-2)
C
2v
C
s
4
3.67
2.32
2.09
0.23
1.66
1.40
39,.212
46,.198
(5-3)
C
1
C
1
4
3.58
2.29
2.09
0.20
1.78
1.56
41,.229
46,.230
(5-4)
D
3
C
1
4
3.56
2.28
2.08
0.21
1.81
1.24
71,.223
69,.210
(5-5)
C
1
C
1
2
2.43
2.19
2.05
0.13
1.95
1.30
50,.229
50,.228
(5-6)
C
1
C
1
2
3.39
2.14
2.03
0.11
2.06
1.75
30,.269
34,.246
(6-1)
C
2v
C
1
6
5.42
2.48
2.29
0.20
1.00
1.17
19,.197
11,.184
(6-2)
C
1
C
1
6
3.44
2.42
2.27
0.15
3.08
1.39
37,.239
26,.242
(6-3)
C
1
C
2
6
4.75
2.46
2.26
0.20
1.34
1.32
39,.206
38,.201
(6-4)
C
2v
C
1
6
0.74
2.37
2.23
0.14
1.96
1.34
31,.230
34,.245
(6-5)
C
1
C
1
6
5.42
2.38
2.23
0.15
1.66
1.59
32,.216
22,.204
(6-6)
C
1
C
1
8
7.01
2.42
2.23
0.20
2.58
1.33
35,.200
c
(6-7)
C
1
C
2
6
4.83
2.31
2.20
0.11
0.87
1.30
72,.209
49,.194
(6-8)
C
1
C
s
6
4.04
2.40
2.20
0.20
2.44
1.38
36,.238
47,.226
(6-9)
D
2d
D
2d
4
3.66
2.42
2.18
0.24
1.82
1.27
28,.192
27,.196
(6-10)
C
1
C
1
4
0.00
2.43
2.18
0.25
1.63
1.33
41,.217
48,.217
(6-11)
C
2
C
1
2
3.22
2.37
2.17
0.20
1.51
1.28
30,.216
30,.229
Source:
. Reprinted.from.
Phys. Chem. Chem. Phys
.,.354,.Sebetci,.A.,.Does.spin.orbit.coupling.effects.favour.planar.structures.for.small.platinum.clusters,.
921-925,.Copyright.(2009)..With.permission.from.The.Royal.Chemical.Society.
a.
Lowest.and.highest.vibrational.frequencies.
b.
α.spin.
c.
Convergence.cannot.be.achieved.
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