Selective adsorption of first-row atoms on boron nitride nanotubes: the effect of localized states

TL;DR

This study uses first-principles calculations to explore how different first-row atoms selectively adsorb on boron nitride nanotubes, affecting their electronic properties based on localized states and chemical activity.

Contribution

It reveals the selective adsorption sites and energies of Li, C, and F atoms on BNNTs, and proposes a method to tailor their electronic properties through adsorption.

Findings

F prefers B-top adsorption site

C favors bridge site perpendicular to tube axis

Li shows minimal adsorption, endothermal reaction

Abstract

First-principles calculations reveal that the adsorption of representative first-row atoms with different electronegativity, such as lithium (Li), carbon (C) and fluorine (F), on zigzag single-walled boron nitride nanotubes (BNNTs) exhibits surprising selectivity. The adsorption energy and adsorption site are dependent upon the chemical activity of adsorbate with respect to the B and N atoms in the host tube. In detail, the F atom prefers to be adsorbed on the top of the B atom, the C atom is energetically favorable to stay on the bridge site which is perpendicular to the tube-axis, and the Li atom hardly adheres to the tube (an endothermal reaction). The adsorption behavior of these three types of elements on BNNTs is elucidated based on the frontier molecular orbital theory. In addition, the mechanism of modification of electronic structures of BNNTs by adsorption is probed, and a feasible approach is proposed to tailor the electronic properties of BNNTs.