SGER: Multiscale Simulation of Nanostructures: Nanocrystal Quantum Dots, Rods, and Tetrapods

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It is proposed to explore semiconductor nanocrystals such as quantum dots, rods and tetrapods, as templates for self-assembled 3D architectures of themselves and of core-shell nanocomposites . Multiscale simulations will be performed on Cd-S, Cd-Se, Zn-S, Ga-As, and In-As and their core shell nanocomposites. The relevant dimensional range in most cases will extend from the nanometer to the continuum, or part of it. They will be accomplished by a seamless combination of finite element continuum theories, molecular dynamics, and quantum mechanical calculations. Successful three-dimensional accounts of the resulting space distribution of atoms will yield a number of property and structural changes, at both bulk and atomistic levels. Among others, they will bring out the effects of nanocrystal size and shape, of organic molecules surface termination, and of nanoindentation testing on tetrapods and their arrays. The multimillion-atom multiscale simulation will be displayed and steered in an immersive and interactive visualization program, its infrastructure being made available by the State of Louisiana . The three PIs have already accumulated an extensive practice with molecular dynamics applications (~10 million atoms). In addition, the they have initiated a close cooperative collaboration with Dr. Alivisatos' experimental program at the University of California- Berkeley. There are also plans to offer a number of cross disciplinary courses, leading to a dual-degree program ( physical/biological and computer sciences), to web-based global courses and to mentoring activities. In summary, the PIs have accumulated an extensive experience in the field of parallel multiscale simulation, and have proceeded to obtain access to the corresponding high performance hardware and software. This should give them now a chance to test the behavior of a number of semiconductors, in a more diversified range of circumstances. To explore such a promising possibility, it is recommended that a one-year SCER award of $94,962 be granted, with a starting date of September 1, 2001.