Density Functional Theory Calculations on Cobalt and Platinum Transition Metal Clusters - Metallic Systems: A Quantum Chemist's Perspective - page 341

10 Density Functional

Theory Calculations
on Cobalt and Platinum
Transition Metal Clusters

Ali Sebetci

CONTENTS
10.1. Introduction................................................................................................... 342
10.1.1. Transition.Metal.Clusters.and.Their.Importance.............................. 342
10.1.2. Experimental.Methods.for.TMC....................................................... 343
10.1.3. Computational.Methods.for.TMC..................................................... 345
10.2. .Structural,.Electronic,.and.Magnetic.Properties.of.Neutral.and.Anionic.
Small.Cobalt.Clusters.................................................................................... 346
10.2.1. Computational.Details....................................................................... 346
10.2.2. Results.and.Discussion...................................................................... 347
10.2.2.1. Co 2 .and.Co − ......................................................................... 347
10.2.2.2. Co 3 .and.Co − ........................................................................ 349
10.2.2.3. Co 4 .and.Co − ........................................................................ 351
10.2.2.4. Co 5 .and.Co − ........................................................................ 353
10.2.2.5. Co 6 .and.Co − ........................................................................ 353
10.3. .The.Effect.of.Spin-Orbit.Coupling.on.the.Structural,.Electronic,.and.
Magnetic.Properties.of.Small.Platinum.Clusters.......................................... 354
10.3.1. Computational.Details....................................................................... 355
10.3.2. Results.and.Discussion...................................................................... 355
10.3.2.1. Pt.and.Pt 2 ............................................................................ 355
10.3.2.2. Pt 4 ........................................................................................ 356
10.3.2.3. Pt 5 ....................................................................................... 358
10.3.2.4. Pt 6 ....................................................................................... 363
10.3.2.5. Most.Stable.Isomers.of.Pt 4 -Pt 6 ........................................... 365
10.4. Conclusions................................................................................................... 366
References.............................................................................................................. 366

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