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14–17 Mar 2022
Europe/Berlin timezone

Multipole refinement and topological analysis of chemical bonding in β-boron

14 Mar 2022, 15:10
20m
Talk Theory, simulation, modeling, computational crystallography Theory

Speaker

Claudio Eisele

Description

The crystal structure of the elemental boron polymorph $\beta$-rhomohedral boron has been investigated by means of high-resolution X-ray diffraction using synchrotron radiation and samples of high purity. We will discuss the peculiar chemical bonding in this complex boron polymorph based on a multipolar refinement and the resulting electron density.

Primary author

Claudio Eisele

Co-authors

Prof. Sander van Smaalen (University of Bayreuth) Prof. Natalia Dubrovinskaia (University of Bayreuth) Jin-Ke Bao (Shanghai University) Sitaram Ramakrishnan (Hiroshima University) Surya Rohith Kotla (University of Bayreuth) Leila Noohinejad (P24, Petra III, Desy, Hamburg) Martin Tolkiehn (P24, Petra III, Desy, Hamburg) Carsten Paulmann (University of Hamburg)

Presentation materials