Wang, Jian-Tao Chen, Changfeng Mizuseki, Hiroshi Kawazoe, Yoshiyuki 2024-01-19T23:03:36Z 2024-01-19T23:03:36Z 2021-09-03 2018-03-28 1463-9076 https://pubs.kist.re.kr/handle/201004/121578 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 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 new types of carbon phases consisting of C-8 cubes and offer insights into their outstanding structural and electronic properties. English ROYAL SOC CHEMISTRY DEHYDROBENZOANNULENES DIAMOND PHASES FORMS New carbon allotropes in sp + sp(3) bonding networks consisting of C-8 cubes Article 10.1039/c7cp08380g 1 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.20, no.12, pp.7962 - 7967 PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20 12 7962 7967 scie scopus 000428778100006 2-s2.0-85044311503 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article DEHYDROBENZOANNULENES DIAMOND PHASES FORMS carbon allotrope ab initio calculations