Reactivity Indexes of Fullerene and Bismullene Mixed Clusters: How the Intruders Modify the Properties

In this investigation, the feasibility of functionalizing fullerene and bismullene with Bi and C as intruders is theoretically explored. The systems analyzed are C_60-xBi_x (with x = 0-10, fullerene-like) and Bi_60-yC_y (with y = 0-10, bismullene-like). Optimized geometries, reactivity indexes, and highest occupied molecular orbital to lowest unoccupied molecular orbital (HOMO-LUMO) gaps (for analyzing the potential application of these molecules as materials for solar cells) are reported. The most stable structures of bismullene-like systems have cage geometries. The most stable fullerene-like geometries resemble a cup with bismuth atoms at the edge of the bowl. The presence of intruders increases the electron acceptor power and decreases the electron donor power in most cases. HOMO-LUMO gaps indicate that bismullene-like clusters represent better candidates for building solar cells than fullerene-like clusters. This information could be useful for future experiments.