Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 118, Issue 47, Pages 27502-27508Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp5080048
Keywords
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Funding
- National Natural Science Foundation of China [11274089, U1331116, 11304076]
- National Science Foundation of Hebei Province [A2012205066, A2012205069]
- Young Thousand-Talent Program of China
- 973 Project in China [2011CB606401]
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On the basis of the topologically distinct oxygen nets of crystalline ice phases, a series of carbon structures with sp(3) bonding are constructed. Five new low-energy polymorphous phases of carbon, named ice carbons, are predicted by using the first-principles calculations. Their hardnesses are about 88.598.5% that of diamond, indicating that these new carbon phases are superhard materials. In particular, the new iceIII-carbon has the highest hardness 94.1 GPa that only 1.4 GPa smaller than that of diamond. Moreover, it also has slightly lower bulk modulus, which display similar properties with hP3, tI12, and tP12 superdense carbon allotropes.
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