Diamond: Electronic Ground State of Carbon at Temperatures Approaching 0 K

Diamond: Electronic Ground State of Carbon at Temperatures Approaching 0 K

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 stabil...

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Veröffentlicht in:Angewandte Chemie International Edition 2014-04, Vol.53 (14), p.3680-3683
1. Verfasser: Grochala, Wojciech
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carbon
density functional calculations
diamond
graphite
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description 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. Graphite or diamond? The relative stabilities of graphite and diamond are 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 a temperature of 0 K and in the absence of an external pressure.
doi_str_mv 10.1002/anie.201400131
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subjects carbon
density functional calculations
diamond
graphite
title Diamond: Electronic Ground State of Carbon at Temperatures Approaching 0 K
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