T-Carbon: A Novel Carbon Allotrope
2011; American Physical Society; Volume: 106; Issue: 15 Linguagem: Inglês
10.1103/physrevlett.106.155703
ISSN1092-0145
AutoresXian‐Lei Sheng, Qing‐Bo Yan, Fei Ye, Qing‐Rong Zheng, Gang Su,
Tópico(s)Metal and Thin Film Mechanics
ResumoA structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group $Fd\overline{3}m$ as diamond, which is thus coined as T-carbon. The calculations on geometrical, vibrational, and electronic properties reveal that T-carbon, with a considerable structural stability and a much lower density $1.50\text{ }\text{ }\mathrm{g}/{\mathrm{cm}}^{3}$, is a semiconductor with a direct band gap about 3.0 eV, and has a Vickers hardness 61.1 GPa lower than diamond but comparable with cubic boron nitride. Such a form of carbon, once obtained, would have wide applications in photocatalysis, adsoption, hydrogen storage, and aerospace materials.
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