José R. da M. Lima

Machine-Learning Exploration of Defect Topologies and Thermodynamic Stability in Graphene with Atomic Vacancies

Atomic vacancies and vacancy aggregates control the thermodynamic stability and the functional response of graphene, yet the configurational space spanned by many vacancies at variable concentration and separation is too large to be mapped exhaustively by first-principles methods. Here, we map and rationalize this stab...