Nonadiabatic energy transfer in single wall carbon nanotube upon H+ irradiation from time-dependent density-functional theory

Abstract

Accurate calculations of electronic stopping power (ESP) are critical to understanding ion–solid interactions for charged particle slowing down in materials. Basing on the nonadiabatic results from the time-dependent density-functional theory (TDDFT) for H ion intruding through single wall carbon nanotubes, we analyze and quantify the strength of the ion–solid interaction by tracking the momentum of the target atom. The slow-moving H is subjected to a friction force when the ion–solid interaction is weak. When the interaction is strong, the electrons in tube are excited and the coulomb repulsion between H ion and target atoms gradually dominates. A piecewise fitting physical model for ESP as a function of the impact parameter is built to show the dependency of ESP on impact parameters. These results explain energy loss of charged particles in matter at high-speed or large off-channel condition and provide a basis for understanding ion–solid interactions in more complex systems.