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New carbon allotropes in sp + sp3 bonding networks consisting of C8 cubes
Jian-Tao Wang1, Changfeng Chen2, Hiroshi Mizuseki3
1Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China. wjt@aphy.iphy.ac.cn and School of Physics, University of Chinese Academy of Sciences, Beijing 100049, China.
Abstract:
We identify using ab initio calculations new types of three-dimensional carbon allotrope constructed by inserting acetylenic or diacetylenic bonds into a body-centered cubic C8 lattice. The resulting sp + sp3-hybridized cubane-yne and cubane-diyne structures consisting of C8 cubes can be characterized as a cubic crystalline modification of linear carbon chains, but energetically more favorable than the simplest linear carbyne chain and the cubic tetrahedral diamond and yne-diamond consisting of C4 tetrahedrons. Electronic band calculations indicate that these new carbon allotropes are semiconductors with an indirect band gap of 3.08 eV for cubane-yne and 2.53 eV for cubane-diyne. The present results establish new types of carbon phases consisting of C8 cubes and offer insights into their outstanding structural and electronic properties.
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