On the Energetics of Ions in Carbon and Gold Nanotubes

LEILA MOHAMMADZADEH; ALEKSEJ GODULJAN; FERNANDA JUAREZ; PAOLA QUAINO; ELIZABETH SANTOS; WOLFGANG SCHMICKLER

Chemphyschem

WILEY-V C H VERLAG GMBH

Lugar: Weinheim; Año: 2016 vol. 17 p. 78 - 85

1439-4235

We investigate the insertion of halide and alkali atoms intonarrow single-walled carbon nanotubes with diameters < 9 by density functional theory; both chiral and non-chiral tubesare considered. The atoms are stored in the form of ions; theconcomitant charge transfer affects the band structure andmakes originally semiconducting tubes conducting. The elec-trostatic interaction between a charge and the walls of the tube is explicitly calculated. The insertion energies and the po-sitions of the ions are determined by a competition betweenelectrostatic energy and Pauli repulsion. For comparison, weconsider ions in gold nanotubes. Alkali ions follow the sameprinciples in gold as in carbon tubes, but chloride is specificallyadsorbed inside gold tubes.