Department of Physics and Research Institute for Basic Sciences, Kyung Hee University, Seoul, 130-701, Korea.
J Phys Condens Matter. 2010 Aug 25;22(33):334220. doi: 10.1088/0953-8984/22/33/334220. Epub 2010 Aug 4.
We use ab initio density functional calculations to study the stability, elastic properties and electronic structure of sp(2) carbon minimal surfaces with negative Gaussian curvature, called schwarzites. We focus on two systems with cubic unit cells containing 152 and 200 carbon atoms, which are metallic and very rigid. The porous schwarzite structure allows for efficient and reversible doping by electron donors and acceptors, making it a promising candidate for the next generation of alkali ion batteries. We identify schwarzite structures that act as arrays of interconnected spin quantum dots or become magnetic when doped. We introduce two interpenetrating schwarzite structures that may find their use as the ultimate super-capacitor.
我们使用从头算密度泛函理论来研究具有负高斯曲率的 sp(2) 碳最小表面(称为 Schwarzites)的稳定性、弹性性质和电子结构。我们专注于两个具有立方单元的系统,包含 152 和 200 个碳原子,它们是金属性的并且非常坚硬。多孔 Schwarzite 结构允许电子供体和受体进行高效和可逆的掺杂,因此它是下一代碱金属离子电池的有前途的候选材料。我们确定了 Schwarzite 结构,它们可以作为相互连接的自旋量子点阵列,或者在掺杂时变成磁性。我们引入了两种相互贯穿的 Schwarzite 结构,它们可能作为最终的超级电容器得到应用。