Abstract

Chemical bonding is a powerful approach to materials rationalization and design due to its beauty in simplicity. As the field of quantum materials takes the scientific community by storm, an understanding of these materials (such as superconductors) in the language of chemistry is essential for complete characterization and predictive capabilities. In this work, we demonstrate such an understanding by differentiating, using only their molecular orbitals and vibrational modes, two superconductors which are expected to behave identically but are drastically different in reality. This study paves the way for a chemist’s view of phonon-mediated superconductivity and opens the door to prediction of other quantum materials’ behavior using chemical bonding.