Nicole Legenski

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Atomic force fields for simulating copper, silver, and gold clusters and nanoparticles are developed. Potential energy functions are obtained for both monatomic and binary metallic systems using an embedded atom method. Many cluster configurations of varying size and shape are used to constrain the parametrization for each system. Binding energies for these(More)
An analytic potential energy function is developed for simulating clusters and nanoparticles of aluminum and its hydride. An embedded atom method is used which modulates the background electron density as a function of the number of nearest neighbor atoms. The method is parameterized and tested using an extensive training set computed from first principles(More)
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