Density Functional Theory Studies On The Ice Nanotube

The structure and stability of ice nanotubes(INTs)have been investigated using Density Functional Theory(DFT)based M06-2X functional method employing 6-311++G(2d,2p)basis set.Three different-radius INTs,namely,INT4m,INT5m,and INT6m with different lengths,m,have been considered in this study.The statistical analysis for all stacking isomers of INTs indicates that total energy decreases as the number of unit-cell with d-type stacking increases in structure.Besides,we investigate the effect of the length and radius of INTs on its structure and energies.The calculation shows that the bond lengths become stable and INT5m appears to be the most stable when the INT is longer enough.Further,the migration of different particles inside INTs has been explored by performing single point energy calculation.The energy change that charged particles pass through n-gonal INTs implies that the charge distribution inside INTs is related to the index n,and the radius of INTs and that of particles can influence the combined effect of space effect and electron effect between INTs and particles.