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Issue 33, 2014
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Modulated T carbon-like carbon allotropes: an ab initio study

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Abstract

The structural stability, mechanical properties, and dynamical properties of T carbon-like structures were extensively studied by first-principles calculations using density functional theory. A novel modulated T carbon-like carbon allotrope (T-II carbon) is predicted by means of first principles calculations. This structure has 8 atoms in the unit cell, possesses the Pn[3 with combining macron]m space group, and can be derived by stacking up two T carbons together. T-II carbon is a semiconductor with band gap 0.88 eV and has a higher hardness (27 GPa) than that of T carbon (5.6 GPa). The calculations of ideal strength and the electron localization function indicate that T-II carbon has better ability to resist shear strain than T carbon.

Graphical abstract: Modulated T carbon-like carbon allotropes: an ab initio study

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Publication details

The article was received on 06 Mar 2014, accepted on 26 Mar 2014 and first published on 02 Apr 2014


Article type: Paper
DOI: 10.1039/C4RA01962H
Citation: RSC Adv., 2014,4, 17364-17369
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    Modulated T carbon-like carbon allotropes: an ab initio study

    D. Li, F. Tian, D. Duan, Z. Zhao, Y. Liu, B. Chu, X. Sha, L. Wang, B. Liu and T. Cui, RSC Adv., 2014, 4, 17364
    DOI: 10.1039/C4RA01962H

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