A Global Optimization Scheme for Bimetallic Nanoparticles
[Examensarbete på avancerad nivå]
The nature of atomic clusters has increasingly attracted the attention of researchers over the last few decades. One of the primary reasons for the rise in interest is that the physical and chemical properties of atomic metal clusters are different from their corresponding bulk metals. To understand cluster properties, knowledge of the relevant structures are needed. However, structural information is very difficult to acquire from experiments. In this thesis, a theoretical approach is used instead. In particular, a Basin-Hopping global optimization algorithm is implemented where the atomic interactions are calculated from first principles by use of the Density Fu
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