Diamond: Electronic Ground State of Carbon at Temperatures Approaching 0 K |
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Authors: | Prof Wojciech Grochala |
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Institution: | Centre for New Technologies, University of Warsaw, ?wirki i Wigury 93, 02089 Warsaw (Poland) http://ltnfm.icm.edu.pl |
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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. |
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Keywords: | carbon density functional calculations diamond graphite |
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