From graphene to diamane: How interatomic potentials shape the transition

N Sakib and MR Alam and S Paul and S Neshani and K Momeni, COMPUTATIONAL MATERIALS SCIENCE, 254, 113927 (2025).

DOI: 10.1016/j.commatsci.2025.113927

The discovery of diamane, an atomically thin diamond, which, in contrast to diamond, allows tunability of its band gap based on factors such as thickness and functional groups, provides new opportunities for its utility in electronic and photonic applications. Understanding the transformation of multilayer graphene to nanodiamond structures is vital for controlling the synthesized diamane's final properties. The Molecular Dynamics (MD) simulation technique is a unique tool for studying the atomistic mechanisms governing this transformation. However, the accuracy of MD simulations depends on the interatomic potential used. Here, we performed a comprehensive study on the roles of different interatomic potentials (REBO, AIREBO, ReaxFF, BOP, LCBOP, and KC) on predicted graphite-to-diamond phase transition in pristine and hydrogenated graphene. Results show that while all these potentials accurately predict lattice parameters of the bulk diamond, only BOP and LCBOP potentials can form complete stable diamond structures from pristine graphene; AIREBO shows the most promise for hydrogenated graphene. Our findings facilitate the selection of appropriate interatomic potentials based on the application of the study, enhancing the development of more accurate models for diamondization processes.

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