Body-Centered Tetragonal C4: A Viable sp3 Carbon Allotrope
Body-Centered Tetragonal C4: A Viable sp3 Carbon Allotrope
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DOI：
10.1103/physrevlett.104.125504
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发表时间：
2010-03-26
影响因子：
8.6
通讯作者：
Miyake, Takashi
中科院分区：
文献类型：
--
作者：
Umemoto, Koichiro;Wentzcovitch, Renata M.;Miyake, Takashi
我们研究了第一性原理的电子，振动和结构特性的bct C-4，最近发现的一种新形式的晶体sp（3）碳在分子动力学模拟的碳纳米管压力下。该相是透明的，在零压力下动态稳定，并且在超过18.6GPa时比石墨更稳定。bct C-4与M碳的共存可以更好地解释由石墨冷压缩产生的碳的透明和硬质相的X射线衍射图案。它的结构似乎介于石墨和六方金刚石之间。这些事实表明，bct C-4是sp（3）碳沿着石墨到六方金刚石转变路径的可接近形式。
We have investigated by first principles the electronic, vibrational, and structural properties of bct C-4, a new form of crystalline sp(3) carbon recently found in molecular dynamics simulations of carbon nanotubes under pressure. This phase is transparent, dynamically stable at zero pressure, and more stable than graphite beyond 18.6 GPa. Coexistence of bct C-4 with M carbon can explain better the x-ray diffraction pattern of a transparent and hard phase of carbon produced by the cold compression of graphite. Its structure appears to be intermediate between that of graphite and hexagonal diamond. These facts suggest that bct C-4 is an accessible form of sp(3) carbon along the graphite-to-hexagonal diamond transformation path.