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ZENODO
Article . 2018
License: CC BY
Data sources: ZENODO
The Journal of Chemical Physics
Article . 2018 . Peer-reviewed
Data sources: Crossref
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D-carbon: Ab initio study of a novel carbon allotrope

Authors: Dong Fan; Shaohua Lu; Andrey A. Golov; Artem A. Kabanov; Xiaojun Hu;

D-carbon: Ab initio study of a novel carbon allotrope

Abstract

By means of ab initio computations and the global minimum structure search method, we have investigated structural, mechanical, and electronic properties of D-carbon, a crystalline orthorhombic sp3 carbon allotrope (space group Pmma [D2h5] with 6 atoms per cell). Total-energy calculations demonstrate that D-carbon is energetically more favorable than the previously proposed T6 structure (with 6 atoms per cell) as well as many others. This novel phase is dynamically, mechanically, and thermally stable at zero pressure and more stable than graphite beyond 63.7 GPa. D-carbon is a semiconductor with a bandgap of 4.33 eV, less than diamond’s gap (5.47 eV). The simulated X-ray diffraction pattern is in satisfactory agreement with previous experimental data in chimney or detonation soot, suggesting its possible presence in the specimen.

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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