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

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journal contribution
posted on 19.10.2016, 00:00 by Ana Martínez
In this investigation, the feasibility of functionalizing fullerene and bismullene with Bi and C as intruders is theoretically explored. The systems analyzed are C60–xBix (with x = 0–10, fullerene-like) and Bi60–yCy (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.