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The Color of the Elements: A Combined Experimental and Theoretical Electron Density Study of ScB 2 C 2
Author(s) -
Haas Christof D.,
Fischer Andreas,
Hauf Christoph,
Wieser Christian,
Schmidt Andreas P.,
Eickerling Georg,
Scheidt ErnstWilhelm,
Schiffmann Jan G.,
Reckeweg Olaf,
DiSalvo Francis J.,
Rodewald Ute C.,
Pöttgen Rainer,
van Wüllen Leo,
Scherer Wolfgang
Publication year - 2019
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201813102
Subject(s) - scandium , bimetallic strip , electron density , electronic structure , materials science , lithium (medication) , crystallography , electron , chemistry , computational chemistry , physics , metal , medicine , quantum mechanics , metallurgy , endocrinology
The chemical or physical control parameters for the onset of superconductivity in M B 2 C 2 hetero‐graphene materials are unclear. This is mainly due to the almost ubiquitous positional B/C disorder, rendering the description of real structures of borocarbides into one of the most challenging problems in materials science. We will show that high‐resolution X‐ray diffraction data provides all the essential information to decode even complex coloring problems due to B/C disorder. Electron density studies and subsequent analyses of the fine structure of the Laplacian of the electron density resolves the local electronic structure of ScB 2 C 2 at sub‐atomic resolution and allows for an unequivocal identification of all atoms involved in the coloring scenario. This information could finally be used to identify the electron deficient character of the B/C layers in ScB 2 C 2 and to synthesize the first bimetallic hetero‐metallocene with lithium and scandium atoms embedded in the pentagonal and heptagonal voids, respectively.