标题： 相对稳定性与碳纳米环的局部曲率分析 显示英文标题

标题： Relative Stability and Local Curvature Analysis in Carbon Nanotori

摘要： 我们引入一种简洁的格式来表征基于碳纳米管的纳米环，并通过结合{\em 从头计算}密度泛函计算与仅需要形状信息的连续弹性理论方法来确定其稳定性。 我们发现，仅含有六边形环的纳米环中的高应变能，在同时含有其他多边形的纳米环中显著降低。 我们的方法可以确定局部曲率并将其与局部应变能相关联，这与局部稳定性和化学反应性相关。 显示英文摘要

摘要： We introduce a concise formalism to characterize nanometer-sized tori based on carbon nanotubes and to determine their stability by combining {\em ab initio} density functional calculations with a continuum elasticity theory approach that requires only shape information. We find that the high strain energy in nanotori containing only hexagonal rings is significantly reduced in nanotori containing also other polygons. Our approach allows to determine local curvature and link it to local strain energy, which is correlated with local stability and chemical reactivity.