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Model of Atomic Structure of Silicon Nanocrystal

A model of the atomic structure of a silicon nanocrystal

A model of the atomic structure of a silicon nanocrystal.

This research involved the use of computer programs based on concepts from quantum physics (such as Jaguar, Gamess, Gaussian and Crystal) to calculate the most probable structure for a molecule or solid, a structure of atoms that continues in every direction in an infinitely repeating pattern. For example, this is a calculated model of a silicon nanocrystal, composed of 29 silicon atoms (the orange spheres) and 24 hydrogen atoms (the white spheres). When researchers calculate the geometry of these molecules or solids they also calculate the wavefunction, which is a complicated mathematical function that describes the states of every electron in the molecule. The wavefunction is used to calculate other properties of the molecule or solid. This research was funded in part by the National Science Foundation (grants DMR 01-02668 and DMR 01-21361). [One of three related images. See Next Image.] (Year of image: 2002)

Credit: Lucas Wagner, Quantum Simulations Laboratory, North Carolina State University; simulations completed using computational resources provided by the National Center for Supercomputing Applications.

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