2014/02/24 by Wojciech Grochala · 1 citation
Materials Science · #Graphene research and applications #Diamond and Carbon-based Materials Research #Boron and Carbon Nanomaterials Research
paper · doi:10.1002/anie.201400131
openalex publication_date 2014/02/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/05/21
The relative stability of graphite and diamond is revisited with hybrid density functional theory calculations. The electronic energy of diamond is computed to be more negative by 1.1 kJ mol(-1) than that of graphite at T=0 K and in the absence of external pressure. Graphite gains thermodynamic stability over diamond at 298 K only because of the differences in the zero-point energy, specific heat, and entropy terms for both polymorphs.