On the structure and stability of germanium nanoparticles

Abstract

In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical properties. We address these issues for the case of small Ge clusters (1-3 nm), using a combination of empirical and first-principles molecular dynamics techniques. Our results show that over a wide temperature range the diamond structure is more stable than tetragonal, ST12-like structures for clusters containing more than 50 atoms; however, the magnitude of the energy difference between the two geometries is strongly dependent on the surface properties. Based on our structural data, we propose a mechanism which may be responsible for the formation of metastable ST12 clusters in vapor deposition experiments, by cold quenching of amorphous nanoparticles with unsaturated, reconstructed surfaces.