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arXiv · 1712.00924

New carbon allotropes in sp + sp$^3$ bonding networks consisting of C$_8$ cubes

Jian-Tao Wang·Changfeng Chen·Hiroshi Mizuseki·Yoshiyuki Kawazoe
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Abstract

We identify by ab initio calculations a new type of three-dimensional carbon allotropes constructed by inserting acetylenic or diacetylenic bonds into a body-centered cubic C$_8$ lattice. The resulting $sp+sp^3$-hybridized cubane-yne and cubane-diyne structures consisting of C$_8$ 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 C$_4$ 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 a new type of carbon phases consisting of C$_8$ cubes and offer insights into their outstanding structural and electronic properties.

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Jian-Tao Wang, Changfeng Chen, Hiroshi Mizuseki, Yoshiyuki Kawazoe. 2017-12-04. New carbon allotropes in sp + sp$^3$ bonding networks consisting of C$_8$ cubes. https://doi.org/10.1039/c7cp08380g

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