Computational Studies of Transition Metal Nanoalloys Breitscheidstr. 10 2Power-Shopping22

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The scientific field for the Crafoord Prize of 1989 was decided in 1988 by the Academy to be Magnetospheric Physics

the University of New Mexico

Computational Studies of Transition Metal Nanoalloys Breitscheidstr. 10 2Power-Shopping22The focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd Pt, Ag Pt, Au Au and Pd Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques coupled with a Gupta type empirical many body potential and Density Functional Theory (DFT) calculations to study the structures, bonding and chemical ordering, as well as