The structure and interaction mechanisms of C10H16@(13, 0)SWCNT under high pressure

Abstract

The high-pressure deformation and polymerization of peapod structure (C[Formula: see text]H[Formula: see text] filled into (13, 0) single-walled carbon nanotube) is studied by using density function theory. The guest–host interaction mechanism under pressure is analyzed by combining the van der Waals (vdW) potential with the electron localization function (ELF). Our studies show that the cross-section of the filled single-walled carbon nanotube changes from a circle into an ellipse shape, and then into a walnut shape with the transition pressures of 3 GPa and 10 GPa, respectively. The intertubular bonding of adjacent tubes occurs at 17 GPa, 30 GPa, 32 GPa, 82 GPa and 152 GPa. The attractive and repulsive guest–host interactions are exhibited for the pressures lower and higher than 10 GPa, respectively. Except for the ambient pressure structure, six stable high pressure structures, which can hold their structures when the pressure is released, are identified by combining the systematic binding energy with geometry optimization.