Diamond: electronic ground state of carbon at temperatures approaching 0 K

Angew Chem Int Ed Engl. 2014 Apr 1;53(14):3680-3. doi: 10.1002/anie.201400131. Epub 2014 Feb 24.

Abstract

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.