稀有气体原子在纳米碳管中的周期性振荡

采用TLHT势和经典分子动力学方法研究了稀有气体原子进入单壁纳米碳管(SWCNT)的动力学过程，计算得出SWCNT能吸入稀有气体原子(He，Ne，Ar，Kr，Xe)的管径阈值r₀分别为6.3 ?，7.0 ?，8.6 ?，8.6 ?，8.6 ?，同时计算了对应的每种稀有气体原子能封装在不同管径的SWCNT中的最大初始动能E_k0.计算给出有趣的结果是封装在纳米碳管中的稀有气体原子在管中不停地作周期性振荡，振荡周期与原子进入管中的能量无关，振幅与原子进入管中的能量有关，即振幅随着入射能量的增加而增加.分析表明：给定合适类型的碳管，具有很小初始动能的稀有气体原子可在碳管中稳定的周期性振荡，其振荡频率可达GHz.

Periodic oscillation of rare-gas atoms in carbon nanotubes

Based on the classical molecular dynamics method by using TLHT potential, the dynamical process of rare-gas atoms injected into single-walled carbon nanotube (SWCNT) is discussed. Firstly, the minimal diameters of SWCNT absorbing rare-gas atoms He, Ne, Ar, Kr, Xe are obtained as 6.3 ?,7.0 ?, 8.6 ?,8.6 ? and 8.6 ?, respectively. Then, the threshold energies to encapsulate the rare-gas atoms in SWCNT of different diameters are calculated. The interesting result is that the encapsulated rare-gas atoms are constantly oscillating in SWCNT, and the oscillation period bears no relation to the injection energy, while the amplitude depends on the injection energy, that is, the amplitude increases with increasing injection energy. The investigation indicates that for a suitable SWCNT, rare-gas atoms with a relative small kinetic energy will oscillate steadily in SWCNT, and the oscillation frequency can reach GHz order.