4.8 Article

New superhard carbon allotropes based on C20 fullerene

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

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  1. City University of Hong Kong [7002749]
  2. High Performance Cluster Computing Centre, Hong Kong Baptist University
  3. Research Grant Council
  4. University Grant Committee of the HKSAR
  5. Hong Kong Baptist University

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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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