期刊
CARBON
卷 63, 期 -, 页码 571-573出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2013.06.086
关键词
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资金
- City University of Hong Kong [7002749]
- High Performance Cluster Computing Centre, Hong Kong Baptist University
- Research Grant Council
- University Grant Committee of the HKSAR
- Hong Kong Baptist University
Three new carbon allotropes have been uncovered by compressing hexagonal C-20 solid based on density functional tight binding level simulations. They are identified to be energetically more favorable and stable than C-20 molecule, with the phase III structure being the energetically most favorable. The volume compression calculations suggest that the phase III has a very high anti-compressibility with a bulk modulus of 427 GPa. All of the predicted structures are semiconductors with varied bandgaps and the phase III has a direct band gap of 5.1 eV. Our results indicate that solid C-20 can be converted to a transparent superhard material under cold compression. (C) 2013 Elsevier Ltd. All rights reserved.
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