New Carbon Allotropes in sp+sp3 Bonding Networks Consisting of C8 Cubes

Title
New Carbon Allotropes in sp+sp3 Bonding Networks Consisting of C8 Cubes
Authors
히로시 미즈세키Jian-Tao WangChangfeng ChenYoshiyuki Kawazoe
Keywords
carbon allotrope; ab initio calculations
Issue Date
2018-03
Publisher
Physical chemistry chemical physics : PCCP
Citation
VOL 20, NO 12-7967
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.
URI
http://pubs.kist.re.kr/handle/201004/67747
ISSN
1463-9076
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KIST Publication > Article
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