Titlebook: Computational Studies of Transition Metal Nanoalloys; Lauro Oliver Paz Borbón Book 2011 Springer-Verlag Berlin Heidelberg 2011 Bimetallic

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Dan Bahadur Pal,Amit Kumar Tiwarintal mixing behavior of bulk Pd–Pt alloys [6], the experimentally observed tendency of Pd atoms to segregate to the surface of Pd–Pt nanoalloys [7–9] has been reproduced in these studies and the empirical potential results have been confirmed by ab initio density functional theory (DFT) calculations [10, 11].

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Lauro Oliver Paz BorbónNominated by the University of Birmingham, UK for a Springer Theses Prize.Results are relevant for theoretical and experimental studies of nanoalloy cluster structure and heterogeneous catalysis by bi

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Sustainable Value Chain ManagementSurface segregation in nanoalloys may be simply predicted on the basis of simple elemental properties such as cohesive energy (..), surface energy (..), atomic radius (..) and electronegativity (χ).

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Norsyahida Mohammad,Siti Indati Mustapa varying from the use of an empirical potential (i.e. the Gupta potential) to ab initio methods such as density functional theory (DFT)Density Functional Theory is explained. An introduction to different global optimization techniques, for the exploration of the nanoparticle potential energy surface

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Dan Bahadur Pal,Amit Kumar Tiwarised to study the structures and segregation properties of Pd–Pt clusters of various sizes and compositions (see Chaps. 3–5). Studies have also been performed on onion-like geometric shell Pd–Pt clusters [3–5]. Using averaged parameters for the mixed (Pd–Pt) interactions, consistent with the experime

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