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Updated: Sep 11, 2025
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
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.
Abstract:
Two hepta-coordinated vanadium carbonyl ligands stabilise alkaline earth metal (Ae; Ae = Be, Mg, Ca, Sr, Ba) dimers in the Ae22+ form in Ae2[V(CO)6]2 complexes. The stability of these complexes is confirmed by density functional theory-based calculations, and the existence of Ae22+ units is supported by various charge analysis methods. Atoms-in-molecules (AIM) and electron localization function (ELF) analyses indicate the covalent nature of the Ae-Ae bond, whereas the Ae⋯V interactions are noncovalent. Natural bond orbital (NBO) results further confirm the ionic nature of the Ae⋯V interactions, a conclusion corroborated by energy decomposition analysis (EDA). A comprehensive investigation of the Ae2[V(CO)6]2 complexes, demonstrating their viability and stability, is presented.
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