多孔碳泡沫结构的形成和稳定性：{ \em Ab Initio}研究
Formation and Stability of Cellular Carbon Foam Structures:An {\em Ab Initio} Study
摘要：
我们使用从头算密度泛函计算来研究蜂窝状泡沫状碳纳米结构的形成和结构以及热稳定性。这些具有混合$sp^2/sp^3$键合特性的系统可被视为熔合到刚性连续3D蜂窝结构的碳纳米管束，其可通过降低蜂窝的对称性而更容易地被压缩。泡沫可以容纳与石墨烯相同类型的缺陷，并且其表面可以通过终止帽来稳定。我们假设，泡沫可以在非平衡条件下形成的碳饱和金属表面的晶界附近。
英文摘要：
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as bundles of carbon nanotubes fused to a rigid contiguous 3D honeycomb structure that can be compressed more easily by reducing the symmetry of the honeycombs. The foam may accommodate the same type of defects as graphene, and its surface may be be stabilized by terminating caps. We postulate that the foam may form under non-equilibrium conditions near grain boundaries of a carbon-saturated metal surface.
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