Study Of The Dynamical Behavior Of The Rare Gas Atoms Into Carbon Nanotubes

Carbon nanotube (CNT) is a new member of the carbon family. It is an ideal quasi-one-dimensional nano-material in molecular level. CNT has extraordinary mechanical, thermal , chemical and electronic properties based on its unique configuration. It is also the microporous material. The open-ended CNT can be used as the nano-chemical test-tube, siphon, gas storage material and nano-devices, etc. Therefore, the investigation on the formation mechanism of endohedral complexes in CNT has special theoretic meaning, which can open out the physical chemistry property and mechanism of hydrogen storage. It can accelerate the exploitation of the gas storage material and nano-devices. The actual worthiness can not be underestimated.However, to a great extent the understanding and investigation of CNT are limited by its nano-scale size, the complicated testing method and the costly testing device. So the computer simulation and the simple physical model are more practicality to simulate its physical property. It can not be resolved by analysis because of the large number of atoms contained in CNT. As for the most accurate quantum chemical methods the problem is that it is too expensive in computer time and memory when calculating large number of atoms of CNT. And the using of scale factor would increase the uncertainty of the calculated results in the Ab-initio method. Molecular dynamics method by using semi-experience potential can conquer these deficiencies, and has been a reliable and effective method to study CNT.In this thesis, based on the classical molecular dynamics method by using TLHT potential, the dynamics process of rare-gas atoms (He, Ne, Ar, Kr, Xe) injected into single-wall carbon nanotube (SWCNT) has been studied.Firstly, the dynamics process of rare-gas atoms injected into defective SWCNT is simulated. The threshold energies of rare-gas atoms injected into a defective sidewall and absorption on an open end of SWCNT are obtained and compared with the case of perfect SWCNT. It shows that the threshold energy E_k0 decreases with increasing of the defect size. When the defective radius is less than 4.5(A|°), the rare-gas atoms with proper threshold energies can be encapsulated in SWCNT. But when the defective radius is...