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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Hepta-coordinated vanadium stabilized alkaline earth dimers: a DFT study.

Ranajit Saha¹, Pratim Kumar Chattaraj²

¹Department of Chemistry, National Institute of Technology Manipur, Imphal, Manipur, 795004, India. ranajitsaha@nitmanipur.ac.in.

Physical Chemistry Chemical Physics : PCCP

|August 18, 2025

Summary

This summary is machine-generated.

Alkaline earth metal dimers, stabilized by vanadium carbonyl ligands, form stable Ae2 complexes. DFT calculations and charge analyses confirm the Ae-Ae covalent bond and ionic Ae-V interactions, demonstrating complex viability.

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Published on: January 25, 2020

Area of Science:

Inorganic Chemistry
Computational Chemistry
Materials Science

Background:

Alkaline earth metals (Ae) typically form ionic compounds.
Stabilizing low-valent metal species is a significant challenge in inorganic chemistry.
Vanadium carbonyl complexes offer unique ligand properties for stabilizing unusual metal species.

Purpose of the Study:

To synthesize and characterize novel alkaline earth metal dimers.
To investigate the bonding nature within Ae2[V(CO)6]2 complexes.
To confirm the stability and viability of these unique metal complexes.

Main Methods:

Density Functional Theory (DFT) based calculations.
Charge analysis methods, including Atoms-in-Molecules (AIM) and Electron Localization Function (ELF).
Natural Bond Orbital (NBO) and Energy Decomposition Analysis (EDA).

Main Results:

Two hepta-coordinated vanadium carbonyl ligands stabilize alkaline earth metal (Ae) dimers in the Ae2^2+ form.
DFT calculations confirm the stability of the Ae2[V(CO)6]2 complexes.
AIM and ELF analyses reveal a covalent Ae-Ae bond, while NBO and EDA show ionic Ae-V interactions.

Conclusions:

The study presents a comprehensive investigation into the Ae2[V(CO)6]2 complexes.
The existence and stability of alkaline earth metal dimers in the Ae2^2+ form are demonstrated.
The findings highlight the potential of vanadium carbonyl ligands in stabilizing novel inorganic compounds.