ISSN:
1662-9779
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Physics
Notes:
We describe two examples of application focusing on first-principles moleculardynamics as an effective tool to unravel the atomic-scale structure of condensed-matter systems.The first application is on disordered network-forming materials and the second is on silicon-dopedfullerenes. We show that an accurate modelling of interatomic forces based on density functionaltheory, when combined with an account of the temperature evolution, is an unavoidable prerequisitefor analyzing and interpreting experimental results on a quantitative basis. In the case of disorderedsystems, we describe the basic structural features of amorphous GeSe4 and highlight thepredominant chemical order in this system. The effect of adding or removing an electron charge onthe stability of Si-doped fullerenes is exemplified by considering the finite temperature evolution ofheterofullerenes
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/02/24/transtech_doi~10.4028%252Fwww.scientific.net%252FSSP.139.141.pdf