Molecular dynamics study on the stability and properties of α-Cgeyne

Abstract

A structural stable crystalline analogue of α-graphyne is predicted by an efficient semi-empirical Hamiltonian scheme based on quantum mechanics. This analogue can be derived by substituting carbon atoms in six corners of α-graphyne with Ge atoms, which is referred to as α-CGeyne. We investigate the structure stability, electronic and thermodynamic properties of this analogue, and the calculations indicate that the most stable structure is a hexagonal honeycomb planar structure with a lattice constant of 8.686 Å. This material is a semiconductor with a band gap of 1.078 eV and it can keep intact until 2280 K and recovers to its initial structure through quenching.