Mechanical and chemical bonding properties of ground state BeH$_2$

TL;DR

This study uses first-principles calculations to analyze the crystal structure, mechanical properties, and bonding nature of ground state BeH₂, providing theoretical elastic constants and insights into its ionic and covalent bonding characteristics.

Contribution

First theoretical determination of elastic constants and detailed bonding analysis of BeH₂ using density functional theory, aligning well with experimental data.

Findings

Elastic constants obey mechanical stability criteria

Charge transfer indicates ionicity in Be-H bonds

Hybridization suggests covalent character in bonding

Abstract

The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at equilibrium volume are well consistent with experimental results. Elastic constants, which well obey the mechanical stability criteria, are firstly theoretically acquired. The bulk modulus \emph{B}, Shear modulus \emph{G}, Young's modulus \emph{E} and Poisson's ratio $\upsilon$ are deduced from the elastic constants. The bonding nature in BeH$_{2}$ is fully interpreted by combining characteristics in band structure, density of state, and charge distribution. The ionicity in the Be$-$H bond is mainly featured by charge transfer from Be 2\emph{s} to H 1\emph{s} atomic orbitals while its covalency is dominated by the hybridization of H 1\emph{s} and Be 2\emph{p} states. The valency in BeH$_{2}$ can be represented as Be$^{1.99+}$H$^{0.63-}$, which suggests that significant charge transfer process exists.