Ice Carbons
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- 作者：Hui-Yan Zhao ; Jing Wang ; Xiu-Jie Su ; Dong-Bo Zhang ; Ying Liu
- 刊名：Journal of Physical Chemistry C
- 出版年：2014
- 出版时间：November 26, 2014
- 年：2014
- 卷：118
- 期：47
- 页码：27502-27508
- 全文大小：508K
- ISSN：1932-7455
文摘
On the basis of the topologically distinct oxygen nets of crystalline ice phases, a series of carbon structures with sp3 bonding are constructed. Five new low-energy polymorphous phases of carbon, named 鈥渋ce carbons鈥? are predicted by using the first-principles calculations. Their hardnesses are about 88.5鈥?8.5% that of diamond, indicating that these new carbon phases are superhard materials. In particular, the new 鈥?i>iceIII-carbon鈥?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.