The stable orientations analysis of linearly arrayed C10H16 molecules in single-walled carbon nanotube by using the multiple-molecule model

A multiple-molecule model has firstly been constructed to study the stable orientations of encapsulated C10H16 molecules in single wall carbon nanotubes. The average molecular distance of adjacent C10H16 molecules is evaluated as 7.26 Å. The orientational analysis show that tube's confinement effect plays a leading role for the diameter distribution from 9.5 Å to 11.75 Å, in which C10H16s exhibit optimal three- and two-fold axis orientations with the diameter smaller and larger than 11.3 Å, respectively. Then H…H repulsive interaction of adjacent C10H16 molecules plays an important role with diameter increased to 12.13 Å, which induces a slant two-fold orientation.