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TABLE 10.5
Relative Stability of Pt
5
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)
(5-1)
Pyramid
2
0.460
3.46
0.530
a
4
0.149
3.79
0.144
6
0.011
5.58
0.000
8
0.816
7.28
0.757
a
(5-2)
Capped.tetrahedron
0
0.920
0.00
0.855
2
0.428
2.38
0.500
4
0.000
3.67
0.167
6
0.336
5.18
0.278
(5-3)
W-like
0
0.661
0.00
0.609
4
0.169
3.58
0.173
6
0.536
2.03
0.193
(5-4)
Bipyramid
0
1.011
0.02
0.807
2
0.319
2.05
0.339
a
4
0.186
3.56
0.247
6
0.609
3.57
8
0.954
3.97
0.388
(5-5)
Capped.square
2
0.674
2.43
0.363
(5-6)
X-like
0
1.319
0.00
0.713
2
0.930
1.83
0.524
8
2.859
3.39
0.490
Source:
. Reprinted.from.
Phys. Chem. Chem. Phys
.,.354,.Sebetci,.A.,.Does.spin.orbit.cou-
pling. effects. favour. planar. structures. for. small. platinum. clusters,. 921-925,.
Copyright.(2009)..With.permission.from.The.Royal.Chemical.Society.
a
. Saddle.point.
Thus,.inclusion.of.the.SO.coupling.strengthens.the.non-planarity.of.the.rhombus.in.
contrast.to.the.indings.of.Huda.[90]..The.third.and.fourth.lowest.energy.isomers.of.
the.Pt.tetramer.are.the.square.and.Y-like.(see.Figure.10.6).planar.structures,.respec-
tively..The.total.energy.of.the.singlet.square.(non-SO).is.0.232.eV.higher.than.that.of.
the.global.minimum..SO.effect.increases.this.energy.difference.to.a.value.of.0.357.eV,.
which.is.dissimilar.to.the.general.so-called.trend.that.SO.effects.decrease.the.energy.
differences.between.the.isomers..For.the.Y-like.isomer,.the.energy.separations.from.
the.lowest.energy.structure.are.0.551.(non-SO.quintet).and.0.337.eV.(SO.3.47.μ
B
).
10.3.2.3 Pt
5
We.have.identiied.six.different.stable.isomers.of.Pt
5
.clusters.and.reported.their.rela-
tive. stabilities. in. Table. 10.5. and. their. structures. and. bond. lengths. in. Figure. 10.7..
Although.a.bridge-side-capped.tetrahedron.with.a.spin.multiplicity.of.5.was.obtained.
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