Boron interaction with double-walled carbon nanotubes across temperature ranges

Abstract

Boron-adsorbing carbon nanotubes receive considerable attention in materials science due to their unique properties and potential applications. In particular, boron-adsorbing double-walled carbon nanotubes (DWNTs) exhibit a wide range of tunable electronic and optoelectronic properties. This study explores the influence of boron atoms on metallic (5,5@10,10) and semiconducting (8,0@17,0) DWNTs. We examine alterations in partial charge depending on the quantity of boron atoms adsorbed and affixed to the DWNT surface across temperatures from 300 K to 900 K. The results show that in both DWNTs, with the increase of energy corresponding to the temperature, the adsorption index of boron atoms (adsorbed to the first layer of DWNT) and the positive partial charge increase. Specifically, the maximum partial charge of DWNT(8,0)@(17,0) and DWNT(5,5)@(10,10) is 1.94e and 1.30e (at 300 K), 4.87e and 3.66e (at 600 K), 6.97e and 6.16e (at 900 K). Increasing boron concentration leads to heightened positive partial charge of DWNTs. This, in turn, affects the conductivity of the nanotube.