| AVS 59th Annual International Symposium and Exhibition | |
| Oxide Heterostructures-Interface Form & Function Focus Topic | Monday Sessions |
| Session OX+SS+TF+MI-MoA |
| Session: | Chemistry of Oxide Surfaces and Interfaces |
| Presenter: | D.E. Yilmaz, University of Florida |
| Authors: | D.E. Yilmaz, University of Florida T. Liang, University of Florida S.B. Sinnott, University of Florida S.R. Phillpot, University of Florida |
| Correspondent: | Click to Email |
Aluminum oxide nanostructures have drawn attention due to their Interesting physical and optical properties. In particular, photoluminescence peaks for these systems are attributed to oxygen vacancies and surface effects. Here, we apply third-generation Charge Optimized Many Body (COMB) potentials for the Al-Al2O3 system to investigate the properties of Al2O3 nanoparticle surfaces. In particular, the elastic properties and local atomistic strain distribution of nanoparticles with a range of sizes are determined, and the corresponding vibrational spectra are determined. The effect of oxygen vacancies and adsorbed surface atoms on the local strain and vibrational spectra are also determined. This work is supported by the National Science Foundation (DMR-1005779).