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.
Keywords: carbon; density functional calculations; diamond; graphite.
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