title: Three-Dimensional Carbon Allotropes Comprising Phenyl Rings and Acetylenic Chains in sp+sp(2) Hybrid Networks.
abstract: We here identify by ab initio calculations a new type of three-dimensional (3D) carbon allotropes that consist of phenyl rings connected by linear acetylenic chains in sp+sp(2) bonding networks. These structures are constructed by inserting acetylenic or diacetylenic bonds into an all sp(2)-hybridized rhombohedral polybenzene lattice, and the resulting 3D phenylacetylene and phenyldiacetylene nets comprise a 12-atom and 18-atom rhombohedral primitive unit cells in the symmetry, which are characterized as the 3D chiral crystalline modification of 2D graphyne and graphdiyne, respectively. Simulated phonon spectra reveal that these structures are dynamically stable. Electronic band calculations indicate that phenylacetylene is metallic, while phenyldiacetylene is a semiconductor with an indirect band gap of 0.58 eV. The present results establish a new type of carbon phases and offer insights into their outstanding structural and electronic properties.
authors.affiliation: Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
authors.forename: Jian-Tao
authors.initials: JT
authors.lastname: Wang
authors.affiliation: Department of Physics and High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, USA.
authors.forename: Changfeng
authors.initials: C
authors.lastname: Chen
authors.affiliation: State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
authors.forename: Han-Dong
authors.initials: HD
authors.lastname: Li
authors.affiliation: Computational Science Research Center, Korea Institute of Science and Technology (KIST), Hwarangno 14-gil 5, Seongbuk-gu, Seoul 02792, Republic of Korea.
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Mizuseki
authors.affiliation: New Industry Creation Hatchery Center, Tohoku University, Sendai 980-8579, Japan.|Institute of Thermophysics, Siberian Branch of Russian Academy of Sciences, Novosibirsk 630090, Russia.
authors.forename: Yoshiyuki
authors.initials: Y
authors.lastname: Kawazoe