The structural and electronic properties of single-walled armchair boron nitride and aluminum nitride nanotubes in the presence of cations and anions: a computational study

The interactions between ions and nanotubes have been reported in numerous papers [1-4].For example, Aluru and co-workers [Error! Bookmark not defined.] performed a theoreticalstudy to investigate ionic selectivity of BNNTs. In the previous work, we also investigatedthe structural and electronic properties of single-walled zig-zag boron nitride (BNNT) andaluminum nitride (AlNNT) nanotubes in the presence of ions [Error! Bookmark not defined.].In this work, the influence of cations and anions located into single-walled armchair BNNTand AlNNT are examined. To avoid the boundary effect, the dangling bonds on the both endsof nanotubes are terminated by hydrogen atoms. A typical complex is shown in Figure 1.Here, Li+, Na+, K+, F-, Cl- and Br- ions are selected.