钻石
材料科学
碳纤维
四面体
氮化硼
氢气储存
半导体
带隙
纳米技术
结晶学
光电子学
复合材料
化学
复合数
合金
作者
Xian‐Lei Sheng,Qing‐Bo Yan,Fei Ye,Qing‐Rong Zheng,Gang Su
标识
DOI:10.1103/physrevlett.106.155703
摘要
A 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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