title: On the transferability of electron density in binary vanadium borides VB, V3B4 and VB2.
abstract: Binary vanadium borides are suitable model systems for a systematic analysis of the transferability concept in intermetallic compounds due to chemical intergrowth in their crystal structures. In order to underline this structural relationship, topological properties of the electron density in VB, V3B4 and VB2 reconstructed from high-resolution single-crystal X-ray diffraction data as well as derived from quantum chemical calculations, are analysed in terms of Bader's Quantum Theory of Atoms in Molecules [Bader (1990). Atoms in Molecules: A Quantum Theory, 1st ed. Oxford: Clarendon Press]. The compounds VB, V3B4 and VB2 are characterized by a charge transfer from the metal to boron together with two predominant atomic interactions, the shared covalent B-B interactions and the polar covalent B-M interactions. The resembling features of the crystal structures are well reflected by the respective B-B interatomic distances as well as by ρ(r) values at the B-B bond critical points. The latter decrease with an increase in the corresponding interatomic distances. The B-B bonds show transferable electron density properties at bond critical points depending on the respective bond distances.
authors.affiliation: Physical Chemistry, TU Dresden, Bergstrasse 66b, 01062 Dresden, Germany.
authors.forename: Bürgehan
authors.initials: B
authors.lastname: Terlan
authors.affiliation: Max-Planck Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, Germany.
authors.forename: Lev
authors.initials: L
authors.lastname: Akselrud
authors.affiliation: Max-Planck Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, Germany.
authors.forename: Alexey I
authors.initials: AI
authors.lastname: Baranov
authors.affiliation: Max-Planck Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, Germany.
authors.forename: Horst
authors.initials: H
authors.lastname: Borrmann
authors.affiliation: Max-Planck Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, Germany.
authors.forename: Yuri
authors.initials: Y
authors.lastname: Grin
keywords: electron density; single-crystal X-ray diffraction; transferability; vanadium borides