Endohedral complexes of carbon nanotubes with lithium at finite temperature

Abstract

First principle molecular dynamics method is used to simulate the structure and dynamic properties of carbon nanotubes with lithium atoms in a cavity at temperature range of 100–700 K. It is shown that basic patterns in the structure of these complexes, revealed at T = 0 K, are kept at all considered temperatures. The character of the motion of interstitial atoms depending on their concentration and temperature is studied. It is predicted that movement of atoms at low lithium concentrations becomes infinite at temperatures greater than 300 K. On the contrary, at concentrations above the threshold of clustering, the movement of clusters of lithium is infinite at the lowest of considered temperatures.