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DNA-stabilized Ag-Au bimetallic clusters: The effects of alloying and embedding on optical properties
Dennis Palagin, Jonathan P. K. Doye
Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of (AgAu)n (n=2-6) na…
CO Oxidation Catalysed by Pd-based Bimetallic Nanoalloys
Dennis Palagin, Jonathan P. K. Doye
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for…
Ni-based nanoalloys: Towards thermally stable highly magnetic materials
Dennis Palagin, Jonathan P. K. Doye
Molecular dynamics simulations and density functional theory calculations have been used to demonstrate the possibility of preserving high spin states of the magnetic cores within…
Heterogeneous ice nucleation on silver-iodide-like surfaces
Guillaume Fraux, Jonathan P. K. Doye
We attempt to simulate the heterogeneous nucleation of ice at model silver-iodide surfaces and find relatively facile ice nucleation and growth at the Ag+ termi nated basal face, b…
The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry
Eva G. Noya, Carlos Vega, Jonathan P. K. Doye +1
The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential,…
Mapping the magic numbers in binary Lennard-Jones clusters
Jonathan P. K. Doye, Lars Meyer
Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lenna…