Crystalline structures of polymeric hydrocarbon with 3,4-fold helical chains

Molecular hydrocarbons are well-known to polymerize under pressure to form covalently bonded frameworks. Here we predict by ab initio calculations two distinct three-dimensional hydrocarbon crystalline structures composed of 3-fold and 4-fold helical CH chains in rhombohedral ( ) and tetragonal ( I...

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Bibliographic Details
Published in:Scientific reports 2015-01, Vol.5 (1), p.7723-7723, Article 7723
Main Authors: Lian, Chao-Sheng, Li, Han-Dong, Wang, Jian-Tao
Format: Article
Language:English
Subjects:
119/118
639/301/119
639/766/94
Acetylene
Adsorption
Benzene
High pressure
Humanities and Social Sciences
Hydrocarbons
multidisciplinary
Optical properties
Pressure
Science
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Summary:Molecular hydrocarbons are well-known to polymerize under pressure to form covalently bonded frameworks. Here we predict by ab initio calculations two distinct three-dimensional hydrocarbon crystalline structures composed of 3-fold and 4-fold helical CH chains in rhombohedral ( ) and tetragonal ( I 4 1 / a ) symmetry, respectively. Both structures with 1:1 stoichiometry are found to be energetically more favorable than solid acetylene and cubane and even more stable than benzene II solid at high pressure. The calculations on vibrational, electronic and optical properties reveal that the new chiral hydrocarbons are dynamically stable with large bulk moduli around 200 GPa and exhibit a transparent insulating behavior with indirect band gaps of 5.9 ~ 6.7 eV and anisotropic adsorption spectra. Such forms of hydrocarbon, once synthesized, would have wide applications in mechanical, optoelectronic and biological materials.
ISSN:2045-2322
2045-2322
DOI:10.1038/srep07723