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O: Fachverband Oberflächenphysik

O 44: Focus Session: Structure, Chemistry, and Ion Solvation at Solid-Liquid Interfaces III

O 44.3: Vortrag

Mittwoch, 18. März 2015, 11:15–11:30, HE 101

Formation energy of ions in water: an ab-initio molecular dynamics study — •Anoop Kishore Vatti, Mira Todorova, and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, 40237 Düsseldorf, Germany

Water is the most complex and ubiquitous liquid. Understanding the structure and properties of ions in liquid water is a key feature needed to describe and understand the properties and processes occurring in biological and electro-chemical systems. Using ab-initio molecular dynamics we study charged ions in water using various exchange-correlation functionals. We will discuss the geometric and electronic structure of the studied ions, as well as their formation energies and compare our findings to experimental observations. Evaluating the formation energy of the investigated ions, we find, e.g. that the Zn2+-Ion is the dominant defect over the extent of the theoretical band-gap. Aligning the calculated and measured water band-edges on an absolute scale [1] allows us to compare our calculated formation energy for the Zn2+-Ion with experimental ones, revealing an excellent agreement.

[1] M. Todorova and J. Neugebauer, Phys. Rev. Applied 1, 014001 (2014).