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Diamond: Electronic Ground State of Carbon at Temperatures Approaching 0 K
Author(s) -
Grochala Wojciech
Publication year - 2014
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201400131
Subject(s) - diamond , graphite , thermodynamics , chemical stability , ground state , density functional theory , carbon fibers , electronic structure , materials science , zero point energy , chemistry , condensed matter physics , chemical physics , computational chemistry , atomic physics , physics , composite number , composite material , quantum mechanics
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.