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Updated: Mar 29, 2026
11:10
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
Published on: May 23, 2018
12.6K
On the transferability of electron density in binary vanadium borides VB, V3B4 and VB2
Bürgehan Terlan1, Lev Akselrud2, Alexey I Baranov2
1Physical Chemistry, TU Dresden, Bergstrasse 66b, 01062 Dresden, Germany.
Summary
Binary vanadium borides exhibit transferable electron density properties in B-B bonds. This study analyzes their crystal structures and atomic interactions using quantum chemical calculations, revealing consistent bonding characteristics.
Area of Science:
- Solid State Chemistry
- Materials Science
- Quantum Chemistry
Background:
- Binary vanadium borides serve as model systems for studying transferability in intermetallic compounds.
- Their crystal structures exhibit chemical intergrowth, suggesting underlying structural relationships.
Purpose of the Study:
- To analyze the topological properties of electron density in VB, V3B4, and VB2.
- To understand the transferability of B-B bond properties in these vanadium borides.
Main Methods:
- High-resolution single-crystal X-ray diffraction data.
- Quantum chemical calculations.
- Bader's Quantum Theory of Atoms in Molecules (QTAIM).
Main Results:
- Charge transfer from vanadium to boron was observed in all studied compounds.
- Two primary interactions identified: covalent B-B and polar covalent B-V.
- B-B bond critical point properties (distance and electron density) correlate, indicating transferability.
Conclusions:
- The crystal structure similarities are reflected in B-B interatomic distances and electron density values.
- B-B bonds in vanadium borides demonstrate transferable electron density properties.
- These findings support the concept of transferability in intermetallic compounds.
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