| Autor: |
Yuri G, Andreev, Pooja M, Panchmatia, Zheng, Liu, Stephen C, Parker, M Saiful, Islam, Peter G, Bruce |
| Rok vydání: |
2014 |
| Zdroj: |
Journal of the American Chemical Society. 136(17) |
| ISSN: |
1520-5126 |
| Popis: |
The shape of nanoparticles can be important in defining their properties. Establishing the exact shape of particles is a challenging task when the particles tend to agglomerate and their size is just a few nanometers. Here we report a structure refinement procedure for establishing the shape of nanoparticles using powder diffraction data. The method utilizes the fundamental formula of Debye coupled with a Monte Carlo-based optimization and has been successfully applied to TiO2-B nanoparticles. Atomistic modeling and molecular dynamics simulations of ensembles of all the ions in the nanoparticle reveal surface hydroxylation as the underlying reason for the established shape and structural features. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
|
