Modulated T carbon-like carbon allotropes: an ab initio study
Modulated T carbon-like carbon allotropes: an ab initio study
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DOI：
10.1039/c4ra01962h
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发表时间：
2014-01-01
期刊：
影响因子：
3.9
通讯作者：
Cui, Tian
中科院分区：
文献类型：
--
作者：
Li, Da;Tian, Fubo;Cui, Tian
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) over barm 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.
