论文标题
碳氢化合物的有限温度稳定性：富勒烯与薄片
Finite-temperature stability of hydrocarbons: fullerenes versus flakes
论文作者
论文摘要
有限温度对碳氢化合物分子平衡结构的影响是根据氢和碳中尺寸和相对化学组成的函数进行计算探索的。使用采用反应力场的平行回火蒙特卡洛模拟，我们发现，除了以纯碳而闻名的相位，即笼子，薄片，环，环和分支结构，还因温度而造成的强大影响以及添加少量的氢。熵和添加中等量的氢偏向于平面结构，例如纳米骨，而不是富勒烯。提出了准确的相图，突显了有限尺寸和组成时可能存在多个相变的存在。还讨论了天体物理的意义。
The effects of a finite temperature on the equilibrium structures of hydrocarbon molecules are computationally explored as a function of size and relative chemical composition in hydrogen and carbon. Using parallel tempering Monte Carlo simulations employing a reactive force field, we find that in addition to the phases already known for pure carbon, namely cages, flakes, rings and branched structures, strong effects due to temperature and the addition of little amounts of hydrogen are reported. Both entropy and the addition of moderate amounts of hydrogen favor planar structures such as nanoribbons over fullerenes. Accurate phase diagrams are proposed, highlighting the possible presence of multiple phase changes at finite size and composition. Astrophysical implications are also discussed.
