Studies on the encapsulation of F^– in single walled nanotubes of different chiralities using density functional theory calculations and car–parrinello molecular dynamics simulations

Abstract

In this study, the encapsulation of F^– in different nanotubes (NTs) has been investigated using electronic structure calculations and Car–Parrinello molecular dynamics simulations. The carbon atoms in the single walled carbon nanotube (CNT) are systematically doped with B and N atoms. The effect of the encapsulation of F^– in the boron nitride nanotube (BNNT) has also been investigated. Electronic structure calculations show that the (7,0) chirality nanotube forms a more stable endohedral complex (with F^–) than the other nanotubes. Evidence obtained from the band structure of CNT calculations reveals that the band gap of the CNT is marginally affected by the encapsulation. However, the same encapsulation significantly changes the band gap of the BNNT. The density of states (DOS) derived from the calculations shows significant changes near the Fermi level. The snapshots obtained from the CPMD simulation highlight the fluctuation of the anion inside the tube and there is more fluctuation in BNNT than in CNT.