Courtesy of Mingjiu Liu, assistant professor of chemistry at UF.
Fullerene database provides researchers a path toward a more perfect match
Assistant Professor of Chemistry Mingjie Liu and team curate largest fullerenes database to date.
Sure, diamonds may be a girl’s best friend, but a fullerene? Meet a chemist’s best friend.
Fullerenes, ball- or cylinder-like carbon-based cages, come in all shapes and sizes and carry an abundance of properties for countless uses. First discovered in 1985 by a team of British and American researchers, they now join diamond and graphite as the only three well-defined allotropes of carbon. Fullerenes have been found in everything from candle soot to clouds of interstellar dust.
Known for exceptional stability and resilience, fullerenes have a great ability to accept and donate electrons. These characteristics offer numerous application opportunities making them a hot commodity in developing new materials for medicine delivery systems, nano-sensors and energy storage.
A new study, led by University of Florida researchers, provides the most comprehensive dataset of C20 to C60 fullerenes to date. For chemists obsessed with finding the perfect fullerene shape for the perfect application, this is a match made in heaven.
Incorporating a total of 5,770 structures, the study unlocked the keys to understanding the multiple combinations of structures and how they directly affect the properties of stability, solubility and electronic behavior.
“A key finding is that the electronic properties of these molecules, which are crucial for energy applications, can be modified without compromising their stability or solubility,” said Mingjie Liu, principal investigator on the study and assistant professor of chemistry at UF.
“Additionally, we developed new methods to predict fullerene stability that outperform traditional rules and can be applied to larger structures. Our approach offers a quantitative lens to understand the complex chemical environments within fullerenes. This research helps in designing better materials for organic solar cells and other energy technologies,” Liu added.
Liu explained that this work offers guidance for optimizing fullerenes as electron acceptors in organic solar cells and lays a foundational understanding of their use in energy conversion and nanomaterial sciences.
The study, Mapping structure-property relationships in fullerene systems: a computational study from C20 to C60, was published in Nature’s npj Computational Materials on Sept. 28.
