Sulfur doping in multivacancy graphene systems.

Highlights • In the absence of pentagonal figures, new ones form, close to concave four-membered edges. • Addition of sulfur atoms is ruled by pentagonal figures in the vacant graphene system. • Electronic structure and magnetism are strongly affected by cancellation of dangling bonds. • The inclusion of one and two sulfur atoms is favorable. Abstract The conformational, magnetic and electronic study of one and two sulfur atoms doping on multivacancy graphene systems, using first principles calculations is presented. The location for the addition of the sulfur atoms is ruled by the presence of pentagonal figures in the optimized multivacancy graphene system or, in case of the absence of such figures, by the concave four membered structures in the vacancy. The electronic structure and the magnetism in these systems are strongly affected by the cancellation of dangling bonds due to the inclusion of sulfur atoms. Finally, it was possible to demonstrate that the inclusion of one and even a second sulfur atoms in the multivacancy graphene systems is favorable. [ABSTRACT FROM AUTHOR]