Internal investigation of saturation carbon nanotubes molecular hydrogen

摘要

The electron-energy characteristics of the saturation of the cavity of carbon nanotubes of armchair and zig-zag types with molecular hydrogen are theoretically studied. The calculations are performed based on a model of a molecular cluster with the use of the MNDO and PM3 methods, which proved to be effective in predicting the electronic structure of molecules and periodic solids. Two mechanism of saturation of the cavity of single-walled carbon tubulenes with hydrogen molecules were proposed and examined: (1) the mechanism of surface wetting and (2) the capillary mechanism of filling.