Seminar 16th March 2010 3:30 p.m. B53/4025
Computational Studies of Nanoalloy Clusters
Professor Roy Johnston
University of Birmingham
- Categories
- Complex Systems, Density functional Theory, Evolutionary Algorithms, HPC, Materials, Metals, Molecular Dynamics, Multi-scale, Nanoscale Assemblies, Optimisation
- Submitter
- Chris-Kriton Skylaris
The 98-atom Leary tetrahedron, with colours representing shells of symmetry-equivalent atoms
15:30 Coffee, tea and biscuits
16:00 Start of seminar
Abstract
An important feature of bimetallic alloy clusters ("nanoalloys") is that their physical, chemical and catalytic properties can be tuned by varying their composition and chemical ordering (the degree of elemental segregation or mixing), as well as the cluster size [1]. In this talk, I will describe the combination of empirical potential and DFT calculations [2], coupled with genetic algorithm and other configurational search methodologies, to study a variety of nanoalloy systems, such as Pd-Pt, Pd-Au and Cu-Ag, including preliminary studies of chemisorption on small bimetallic clusters.
References
[1] "Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles" R. Ferrando, J. Jellinek and R. L. Johnston, Chem. Rev. 2008, 108, 845-910.
[2] "Searching for the Optimum Structures of Alloy Nanoclusters" (PCCP Perspective) R. Ferrando, A. Fortunelli and R. L. Johnston, PCCP 2008, 10, 640-649.