期刊
JOURNAL OF MATERIALS SCIENCE
卷 53, 期 6, 页码 4316-4322出版社
SPRINGER
DOI: 10.1007/s10853-017-1854-3
关键词
-
资金
- National Natural Science Foundation of China (NSFC) [51421091, 51472213, 51332005, 51525205, 51672238]
A new sp-sp (2)-hybridized tetragonal carbon allotrope, namely Tetra-carbon, is predicted through the evolutionary particle swarm structural search. Tetra-carbon has a 3D framework composed of sp (2) carbon helixes connected by linear sp carbon chains, similar to the interconnected network of propadienyl groups, which forms the well-proportioned microporous structure. Tetra-carbon is thermodynamically more stable than known graphdiyne and carbyne carbon and also shows mechanical and dynamic stabilities at ambient pressure. Tetra-carbon is a semiconductor with an indirect band gap of 3.27 eV and has anisotropic tensile strengths with an unexpected large tensile strain of 0.64 along the [001] direction. Base on the analysis of Poisson's ratios as well as the tensile strains, it is significantly revealed that Tetra-carbon is a mechanically ductile microporous carbon allotrope in contrast with the known brittle carbons such as diamond, potentially applied in the fields where the ductile metals are available.
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