  Graphyne, a single atomic layer structure of the carbon six-member rings
connected by one acetilenic linkage, is a promising anode of rechargeable
batteries. In this paper, a first-principle study has been carried out on
graphyne as a new candidate for the anode material of magnesium-ion batteries,
using density functional theory calculations. The main focus is on the
magnesium adsorption on graphyne surface. The structural properties such as
adsorption height and energy, the most stable adsorption sites, the Band
structure and DOS of the pristine graphyne the diverse Mg-decorated graphyne
structures, and energy barrier against Mg diffusion are also calculated. As a
consequence of the band structure and DOS of graphyne structures, it is found
that the pristine graphyne and the Mg-decorated graphyne structures show a
semiconducting nature and metallic behavior, respectively. Moreover, the
migration behavior of Mg on graphyne for the main diffusion paths is determined
by the Nudged Elastic Band (NEB) method.
