Setiadi, J, Arnold, MD & Ford, M 2013, 'Li-ion adsorption and diffusion on 2D Silicon with defects: a first principles study', ACS Applied Materials & Interfaces, vol. 5, no. 21, pp. 10690-10695.View/Download from: UTS OPUS or Publisher's site
Using first principles calculations we investigate the binding and diffusion of Li on silicene and evaluate the prospects for application to Li-ion batteries. We find that the defect formation energy for silicene is half that of graphene, showing that silicene is more likely to contain defects. The overall lithium adsorption energy on silicene with defects is greater than the bulk cohesive energy of lithium giving stability for use in storage. Our results predict high mobility for lithium atoms on the surface of silicene with energy barriers in the range of 0.280.30 eV. Further, we find that the diffusion barrier through silicene is significantly lower than the diffusion barrier through graphene, with a value of 0.05 eV for the double vacancy and 0.88 eV for the single vacancy. The low diffusion barriers, both on the surface and through the hollow site, suggest a suitable material for use in Li-ion batteries.
Scheurer, MS, Arnold, MD, Setiadi, J & Ford, M 2012, 'Damping of plasmons of closely coupled sphere chains due to disordered gaps', Journal of Physical Chemistry C, vol. 116, no. 1, pp. 1335-1343.View/Download from: UTS OPUS or Publisher's site
The damping of plasmons due to structural disorder may have important practical consequences. Here, we use spherical harmonic expansions to quantify the damping of plasmons of ensembles of closely coupled sphere chains with moderately disordered gaps. We show that the quadratic shift of average resonance position due to disorder is maintained in the transition from weak to close coupling, but the sensitivity to disorder increases. Further, we find that although the main peak is most often damped and broadened by disorder, it is possible for the optical extinction of disordered gold chains to increase slightly due to red-skew into a region with more favorable metal properties.