A first-principles study on the adsorption behaviour of methanol and ethanol over C59B heterofullerene

In the present study, the adsorption behaviour of methanol (CH3OH) and ethanol (C2H5OH) molecules over heterofullerene C59B surface is studied by density functional theory calculations. This heterofullerene is obtained from C-60 by substituting a carbon atom with a boron atom and relaxing self-consistently the structure to the local minimum. The adsorption of CH3OH and C2H5OH on the C59B is exothermic and the relaxed geometries are stable. The CH3OH and C2H5OH adsorption can also induce a change in the highest occupied molecular orbital and the lowest unoccupied molecular orbital energy gap of the nanocage. The dehydrogenation pathways of CH3OH and C2H5OH via O-H and C-H bonds scission are also examined. The results indicate that O-H bond scission is the most favourable pathway on the C59B surface. [GRAPHICS] .