Quantum chemical studies on beryllium hydride oligomers

TL;DR

This study uses quantum chemical methods to analyze the electronic, structural, and spectral properties of various beryllium hydride oligomers, revealing stability trends and bonding characteristics.

Contribution

It provides a comprehensive quantum chemical analysis of beryllium hydride oligomers, including stability, electronic properties, and bonding nature, which were not previously detailed.

Findings

Certain oligomers are more stable than others.

The band gap of crystalline BeH2 matches that of the oligomers.

Reactive descriptors vary with electron distribution and spin pairing.

Abstract

The present study explores electronic and structural properties, ionization potential (IP), electron affinity (EA), polarizability ({\alpha}), chemical potential (\mu), hardness ({\eta}), softness (S), band gap ({\Delta}E(HOMO-LUMO)) and spectral characteristics of beryllium hydride oligomers by quantum chemical treatment. The discrepancies in the calculated reactive descriptors of molecules are presumably due to variations in electron distribution and spin pairing near Fermi level. The molecules BeH2, Be3H5, Be5H10, Be7H14 and Be9H18 have been found to be more stable than Be2H4, Be4H8, Be6H12, Be8H16 and Be10H20. Ultra-soft pseudopotentials for electron-nuclei interactions with local density approximation (LDA) and generalized gradient approximation (GGA) have been used to understand the nature of bonding in crystalline beryllium hydride. The observed band gap value of crystalline BeH2 is comparable with the band gap value of beryllium hydride oligomers