A theoretical study of single-walled gold nanotubes: atomistic origins of the capacitance of narrow tubes

ALEKSEJ GODULJAN; WOLFGANG SCHMICKLER; ELIZABETH SANTOS; FERNANDA JUAREZ

Workshop; Elementary reaction steps in electrocatalysis: Theory meets Experiment; 2016

We focused our attention on single-walledgold nanotubes with centre to centrediameters raging from 0.48 to 1.13 nm. Thephysical parameters of the chosen systemswere calculated by density functional theoryas implemented in the DACAPO code, usinga PBE functional.The increase of the capacitance in poresless than 1 nm in diameter is due to theinteraction of the ion with its imagecharge[1,2]. In our first publication on thistopic we investigated the behaviour ofalkali ions in carbon and gold nanotubes[1].