Density Functional Theory Calculations on Cobalt and Platinum Transition Metal Clusters - Metallic Systems: A Quantum Chemist's Perspective - page 364

Non-SO SO Non-SO SO

2.545 2.588

2.600

2.581

2.61

2.77

2.633 2.667

2.568

2.61
2.61

2.586
2.599
2.587

2.61

2.798

2.600 2.545 2.583

2.63

2.582 2.802

2.676

2.611

2.611 2.76

2.678

2.806

2.87

2.611

2.611 2.599 2.802

2.666

2.80

2.61

2.568

2.60

2.632

2.61

2.581

2.572

2.500 2.500

2.508
2.680

2.489 2.489

2.509 2.528

2.529

2.681

2.490 2.490 2.671

2.692

2.669 2.557

2.556

2.481 2.614 2.552

2.481 2.552 2.614

2.667

2.651

2.492 2.492 2.550 2.550

2.485 2.571

2.486 2.571

2.652 2.537 2.542

2.619

2.636

2.624

2.603

2.588 2.605

2.583

2.636

2.624

2.605

2.603

2.618 2.584

2.615 2.542

2.637 2.607 2.652

2.537

2.605
2.604

2.537 2.603

2.542

2.637

2.606

2.615

2.584

2.561 2.576 2.603

2.542

2.537

2.544

2.475

2.477

2.450

2.498

2.450

2.646

2.642

2.643

2.665

2.506 2.468 2.506

2.642

2.520

2.537

2.597
2.617

2.570

2.507 2.564 2.606

2.507

2.623

2.607

2.475 2.480

2.485

2.629

2.608 2.605

2.630

2.624

2.677

2.630

2.723

2.522

2.606 2.56 2.709 2.623 2.603

2.533 2.594

2.525

2.538

2.639 2.603 2.613

2.514

2.644 2.546

2.618 2.606

2.534 2.511 2.581

2.639

2.593

2.652

2.566

2.503

2.606

2.511

2.652 2.590

2.645

2.607

2.541

2.538

2.531

2.59

2.59

2.61

2.60 2.61

2.59

2.59

2.64

2.64

2.69 2.58 2.64

2.64

2.60 2.60

2.59

2.61

2.61

2.59

FIGURE 10.8 Relaxed. geometries. of. Pt 6 . isomers. for. the. most. stable. spin. multiplicity.
of. each. isomer. with. and. without. SO. coupling. effects. (distances. are. in. Å).. (PCCP. Owner.
Societies,.Sebetci,.A.,.Does.spin.orbit.coupling.effect.favour.planar.structures.for.small.plati-
num. clusters,. Phys. Chem. Chem. Phys .,. 11,. 921,. 2009.. Reproduced. by. permission. of. The.
Royal.Chemical.Society.)

second.lowest.energy.structure.with.an.energy.of.0.113.eV.higher.(SO.case).than.the.
prism..The.face-capped.pyramid.is.the.third.lowest.energy.isomer.with.an.energy.
of.0.154.eV.above.the.ground.state,.while.an.out-of-plane.double-capped.square.was.
obtained.with.an.energy.of.0.696.eV.higher.than.the.lowest.energy.state..Unlike.Pt 4 .
and.Pt 5 .clusters,.the.SO.coupling.effect.changes.the.energetic.ordering.of.most.of.the.