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TABLE 10.6
Relative Stability of Pt
6
Isomers Predicted Utilizing Non-SO and SO DFT
Calculations
Non-SO
SO
Spin
Moment (μ
B
)
Spin
Moment (μ
B
)
Isomer
Structure
Δ
E
(eV)
Δ
E
(eV)
(6-1)
Trigonal.prism
4
0.246
3.68
0.285
6
0.00
5.43
0.000
8
0.168
5.41
(6-2)
Triangle
2
0.923
1.63
0.219
4
0.957
a
2.69
0.209
6
0.390
3.44
0.114
8
1.831
3.43
(6-3)
Face-capped.pyramid
2
0.404
2.50
0.333
4
0.221
4.75
0.155
6
0.150
4.75
(6-4)
Double.square
6
0.684
5.38
0.756
8
2.031
0.74
0.334
(6-5)
Bridge-capped.pyramid
0
0.865
0.00
0.781
6
0.644
5.42
0.338
8
0.899
5.13
0.467
(6-6)
Face-capped.bipyramid
0
1.418
0.00
1.044
2
0.598
1.74
b
0.686
b
8
0.369
7.01
b
0.355
b
(6-7)
Octahedron
0
1.326
0.00
1.620
2
1.132
4.83
0.509
6
1.041
2.44
0.711
(6-8)
W-like
0
0.728
0.00
0.763
a
2
1.301
4.02
0.520
6
0.530
4.06
(6-9)
Double-capped.tetrahedron
4
0.398
3.66
0.649
6
0.782
5.08
0.678
(6-10)
Bridge-capped.bipyramid
0
0.744
0.00
0.663
4
0.349
3.54
b
0.801
b
(6-11)
Double-capped.square
0
0.941
1.31
0.807
2
0.669
1.83
0.729
4
0.728
3.22
6
0.880
3.22
0.696
8
1.483
3.21
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.permis-
sion.from.The.Royal.Chemical.Society.
a.
Saddle.point.
b.
Convergence.cannot.be.achieved.
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