Be3Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms
Abstract
The new phase Be3 Ru crystallizes with TiCu3 -type structure (space group Pmmn (59), a=3.7062(1) Å, b=4.5353(1) Å, c=4.4170(1) Å), a coloring variant of the hexagonal closest packing (hcp) of spheres. The electronic structure revealed that Be3 Ru has a pseudo-gap close to the Fermi level. A strong charge transfer from Be to Ru was observed from the analysis of electron density within the Quantum Theory of Atoms in Molecules (QTAIM) framework and...
Paper Details
Title
Be3Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms
Published Date
Jun 1, 2022
Journal
Volume
11
Issue
6
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