Elementary quantum dots Si-in-SiO 2 and SiO 2 -in-Si: Embedding Units

1. Science and Software for Predictive Simulation of Chemo-Mechanical Phenomena in Real Materials Bartlett, Cheng, and Trickey; Univ. of Florida; DMR-0325553 (ITR) Elementary quantum dots Si-in-SiO2 and SiO2-in-Si: Embedding Units Although material properties can – and often do - change dramatically as sample size is reduced to nano-scale, the actual properties of such low dimension systems often are poorly understood. In particular, this can result from oversimplified models which omit important physical and chemical phenomena. We have introduced the concept of an Elementary Quantum Dot (EQD), which relates closely to embedding in multi-scale modeling as well as chemical concepts of transferability. Initial DFT results for Si-in-SiO2 and SiO2-in-Si EQD’s, which are a single Si5 tetrahedron in bulk SiO2 (upper; 5 connected grey spheres) and asingle SiO4 tetrahedron in bulk Si (lower), respectively, are promising. Clearly the concept can be extended naturally to embedded filaments or films, thus characterizing the effects of embedding on the quantum mechanics.

2. Science and Software for Predictive Simulation of Chemo-Mechanical Phenomena in Real Materials Bartlett, Cheng, and Trickey; Univ. of Florida; DMR-0325553 (ITR) Education and Outreach This work is too new to be a part of any of the graduate student efforts or outreach efforts to date.