Precise knowledge of the atomic structure is a crucial prerequisite to gather reliable information on the link between microscopic and macroscopic properties of a material. We have resorted to molecular dynamics based on an accurate description of the total energy and forces, directly derived from a density functional expression of the relevant interactions (first-principles molecular dynamics). A collection of results will be presented on nanostructures (isolated clusters) and disordered systems (liquid and glasses), for which no clearcut information in direct space is experimentally available. Two issues will be addressed in detail. First, the determination of a threshold of dynamical instability for silicon-doped heterofullerenes. We have analyzed the mechanism leading to fragmentation of these clusters with increasing temperature. As a second issue, we shall focus on the structural properties of network-forming liquid and glasses characterized by intermediate range order. We were able to associate specific structural units to peculiar behaviors observed in the partial structure factors for low values of the reciprocal vector. These low values correspond to correlations establishing on distances well beyond nearest neighbors. From the methodological point of view, features common to the two classes of systems will be underlined, thereby highlighting the predictive power of first-principles molecular dynamics.

• Legal notice:
  

  Copyright (c) Pielaszek Research, all rights reserved.
  The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
  In every case, proper references including Author(s) name(s) and URL of this webpage: https://science24.com/paper/7607 must be provided.

1. Ab initio Molecular Dynamics study of the dynamic behaviour of a «floppy» guest complexed in Mo₁₂ cage
2. Atomic structure and intermediate range order in network-forming disordered materials