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Issue 12, 2018
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New carbon allotropes in sp + sp3 bonding networks consisting of C8 cubes

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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.

Graphical abstract: New carbon allotropes in sp + sp3 bonding networks consisting of C8 cubes

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Publication details

The article was received on 14 Dec 2017, accepted on 17 Jan 2018 and first published on 18 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP08380G
Citation: Phys. Chem. Chem. Phys., 2018,20, 7962-7967
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    New carbon allotropes in sp + sp3 bonding networks consisting of C8 cubes

    J. Wang, C. Chen, H. Mizuseki and Y. Kawazoe, Phys. Chem. Chem. Phys., 2018, 20, 7962
    DOI: 10.1039/C7CP08380G

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