We study the confinement of a C60 molecule encapsulated in a cylindrical nanotube as a function of the tube radius. Drawing the Mercator maps of the potential, we find two distinct molecular orientations; for tubes with small radii, RT 7 ?, a fivefold axis of the molecule coincides with the tube long axis, for larger radii, RT 8 ?, a threefold axis of the molecule coincides with the tube long axis. These different orientations are caused by the relative importance of the repulsive and the attractive parts of the van der Waals potentials of the molecule with the tube wall for small and large tubes respectively. Experimental evidence is provided by the apparent splitting of Ag modes of the C60 molecule in resonant Raman scattering.
展开▼
机译：我们研究了在圆柱形纳米管中封装在圆柱形纳米管中的C60分子的限制作为管半径的函数。绘制潜力的符号图，我们发现两个不同的分子取向;对于具有小半径的管，RT 7？，分子的五折轴与管长轴重合，用于较大的半径，RT 8？，分子的三倍轴线与管长轴重合。这些不同的取向是由分子与管壁的van der waaS潜在的van der waaS电位的相对重要性分别引起小型和大管的管壁。实验证据通过谐振拉曼散射中C60分子的Ag模式的表观分裂提供。
展开▼
