Li-doped fullerene structures: a molecular modelling study

Materials with exceptionally high contents of carbon are used in technologies with various degrees of added value, from quasi-amorphous materials for carbon electrodes used in e.g. lithium batteries to highly organized materials comprising e.g. nanotubes and fullerenes. The present study aims to test the feasibility of predicting the properties of carbon based materials using (i) molecular modelling and simulation techniques; (ii) application to fullerene as an idealized model of nano-pores in carbon materials; and (iii) available experimental data regarding the behaviour of carbon materials for lithium batteries as validation data. It has been found that the increase in the H/C atomic ratio has an ambivalent impact on the structural stability of lithium-doped carbon materials, with the ultimate lithium-doped material being the result of the 'tug of war' between the folding of the 'house-of-cards' structure due to increased flexibility of the idealized pore scaffold and the pore expansion due to the doping process coupled with the increase in structural flexibility. With regard to molecular motors, the simulations demonstrate that small numbers of hydrogenated defects may induce large enough structural changes to damage the smoothness of the surface of the nanogears, but the insertion of lithium atoms may stabilize this deleterious effect.