Berlin 2015 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 49: Metal Substrates: Structure, Epitaxy and Growth
O 49.2: Vortrag
Mittwoch, 18. März 2015, 10:45–11:00, MA 042
Surface induced stabilization of the metallic Sn phases in Sn nanoparticles. — •Nicolas G. Hörmann1 and Axel Groß1,2 — 1Helmholtz Institute Ulm (HIU) Electrochemical Energy Storage, Helmholtzstr. 11, 89069 Ulm — 2Universität Ulm, Institut für Theoretische Chemie, Albert-Einstein-Allee 11, 89069 Ulm
Sn is a widely used element and besides new applications in optoelectronics [1] it is also a promising electrode material for established and future battery systems (Li+,Na+ and F− batteries [2,3]). Yet, not many detailed ab-initio studies have been reported so far.
In the presentation we will report results of DFT calculations of bulk and surface structures and energies of elemental Sn. By combining this with vibrational free energy data we derive the Gibbs free energy of Sn nanostructures and show that the phase stability diagram of Sn is significantly altered, which has significant impact on the expected performance of Sn nanostructures in real-world application. Furthermore we discuss briefly the initial steps of battery charging which occurs via atomic adsorption processes.
[1] S. Küfner et al., Nanotechnology 24, 405702 (2013). [2] H. Zhu et al., Nano Lett. 13, 3093–3100 (2013). [3] M. Anji Reddy et al. J. Mater. Chem. 21, 17059–17062 (2011).