Localized π Surface States on 2D Molybdenum Disulfide from Carbene-Functionalization as a Qubit Design Strategy.

ABSTRACT: Surface chemistry is increasingly important for a number of applications, from catalysis to molecular qubits. For the qubit application, it is imperative that the energy levels of surface species involved in the process of interest are energetically distinct-that is addressable and not buried below or coincident with the substrate energy levels. One way to afford this is through chemical functionalization with derivatives that impart the property of choice to the interface. In this Letter, we report on the nature of the bond between a carbene moiety and an MoS₂ surface. With density functional theory (DFT) and spin-polarized calculations, we first observe states in the band structure that pertain to the carbene group and then prove their origin. Importantly, we find localized π-

SUBMITTER: Jones LO 

PROVIDER: S-EPMC9955177 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature