Online Supplementary Information from Geoffrey Weal's PhD Thesis

This Github repostiory contains files and links to videos on Youtube regarding dGeoffrey Weal's PhD Thesis. See the table of contents below shows the types of data, files, plots and videos that are available on this repostiory. All gifs can be played on this Github repository. Link on the links to video, which will send you to that video on Youtube.

Files on this Github Repository and Videos on Youtube

The files included in this Github repository are:

Chapter 3: Investigation of the structures and stabilities of Au and Pt clusters

• The low energy Au and Pt clusters as given by DFT.

Chapter 4: Developing a structural comparison method for global optimisation algorithms

• The various small and large model clusters that were used to initially develop the SCMs.
• The various low eenrgy small and large clusters that had been obtained with the genetic algorithm and GOUST to validate the similarity results obtained with the T-SCM with low energy clusters that had been obtained from a global optimisation algorithm.

Chapter 5: Improving the efficiency of a global optimisation algorithm

The global optimisation of a Lennard-Jones 98 cluster with the genetic algorithm using the energy fitness operator:

• Energy Vs Similarity Plot: Including Population and Offspring
• Energy Vs Similarity Plot: Including only Population

The global optimisation of a Lennard-Jones 98 cluster with the genetic algorithm using the structure + energy fitness operator:

• Energy Vs Similarity Plot: Including Population and Offspring
• Energy Vs Similarity Plot: Including only Population

Chapter 6: Dynamical behaviour of Au nanoclusters

Simulation data regarding Au₅₅ global octahedral (GM FCC) cluster at 300 K

The Energy and CNA profiles of Au₅₅ global octahedral (GM FCC) cluster at 300 K can be found at Chapter_6_aKMC/aKMC_Simulations/Au55/FCC/300K/Full_Simulation

GIFs and Youtube videos of the direct transition path for the Au₅₅ global octahedral (GM FCC) cluster to the Garzón Icosahedral (GI) cluster at 300 K.

• For GIFs, see Chapter_6_aKMC/aKMC_Simulations/Au55/FCC/300K/Direct_Transition_Mechanism
• For video of GIF (front view): Front View of the Direct Transition Mechanism of Au₅₅ at 300 K from the GM FCC to GI Cluster
• For video of GIF (back view): Back View of the Direct Transition Mechanism of Au₅₅ at 300 K from the GM FCC to GI Cluster

The full aKMC simulation of the Au₅₅ GM FCC cluster at 300 K:

• aKMC Simulation of Au₅₅ GM FCC Cluster at 300 K
• aKMC Simulation of Au₅₅ GM FCC Cluster at 300 K - Transition from GM FCC Cluster to the GI Cluster
• aKMC Simulation of Au₅₅ GM FCC Cluster at 300 K - Intermediate transition during GI motif

Simulation data regarding Au₅₅ global octahedral (GM FCC) cluster at 175 K

The Energy and CNA profiles of Au₅₅ global octahedral (GM FCC) cluster at 175 K can be found at Chapter_6_aKMC/aKMC_Simulations/Au55/FCC/175K/Full_Simulation

GIFs and Youtube videos of the direct transition path for the Au₅₅ global octahedral (GM FCC) cluster to the Garzón Icosahedral (GI) cluster at 175 K.

• For GIFs, see Chapter_6_aKMC/aKMC_Simulations/Au55/FCC/175K/Direct_Transition_Mechanism
• For video of GIF (front view): Front View of the Direct Transition Mechanism of Au₅₅ at 175 K from the GM FCC to GI Cluster
• For video of GIF (back view): Back View of the Direct Transition Mechanism of Au₅₅ at 175 K from the GM FCC to GI Cluster

The full aKMC simulation of the Au₅₅ GM FCC cluster at 175 K:

• aKMC Simulation of Au₅₅ GM FCC Cluster at 175 K
• aKMC Simulation of Au₅₅ GM FCC Cluster at 175 K - Transition from GM FCC to GI

Simulation data regarding Au₈₅ global octahedral (GM FCC) cluster between 300 K and 400 K

The Energy and CNA profiles of Au₈₅ global octahedral (GM FCC) cluster at various temperatures between 300 K and 400 K can be found at Chapter_6_aKMC/aKMC_Simulations/Au85/TWI

The full aKMC simulation of the Au₈₅ GM FCC cluster at various temperatures between 300 K and 400 K:

• aKMC Simulation of Au₈₅ GM FCC Cluster at 300 K
• aKMC Simulation of Au₈₅ GM FCC Cluster at 310 K
• aKMC Simulation of Au₈₅ GM FCC Cluster at 320 K
• aKMC Simulation of Au₈₅ GM FCC Cluster at 330 K
• aKMC Simulation of Au₈₅ GM FCC Cluster at 340 K
• aKMC Simulation of Au₈₅ GM FCC Cluster at 350 K
• aKMC Simulation of Au₈₅ GM FCC Cluster at 360 K
• aKMC Simulation of Au₈₅ GM FCC Cluster at 370 K
• aKMC Simulation of Au₈₅ GM FCC Cluster at 380 K
• aKMC Simulation of Au₈₅ GM FCC Cluster at 390 K
• aKMC Simulation of Au₈₅ GM FCC Cluster at 400 K

Specific transitions that were observed from the Au₈₅ GM FCC cluster to the decahedral (Dh) motif at various temperatures between 300 K and 400 K during aKMC simulations:

Simulation data regarding Au₁₀₁ global decahedral (GM Dh) cluster between 300 K and 400 K

The Energy and CNA profiles of Au₁₀₁ global decahedral (GM Dh) cluster at between 300 K and 400 K can be found at Chapter_6_aKMC/aKMC_Simulations/Au101/Dh

The full aKMC simulation of the Au₁₀₁ GM Dh cluster at various temperatures between 300 K and 400 K:

• aKMC Simulation of Au₁₀₁ GM Dh Cluster at 330 K
• aKMC Simulation of Au₁₀₁ GM Dh Cluster at 340 K
• aKMC Simulation of Au₁₀₁ GM Dh Cluster at 350 K
• aKMC Simulation of Au₁₀₁ GM Dh Cluster at 360 K
• aKMC Simulation of Au₁₀₁ GM Dh Cluster at 370 K
• aKMC Simulation of Au₁₀₁ GM Dh Cluster at 380 K
• aKMC Simulation of Au₁₀₁ GM Dh Cluster at 390 K
• aKMC Simulation of Au₁₀₁ GM Dh Cluster at 400 K

Chapter 7: Modelling Cu clusters as CO₂ reduction catalysts

• The types of low energy Cu clusters as given by DFT.

Appendix D: Appendix for Chapter 5

• Model Clusters that were used for testing the performance of various local optimisers in ASE, as well as the structures they optimised to after various local optimisations.