Oxazine: an anchoring group serving as functional kernels to construct single-molecule switches

Abstract

As a central research target in molecular electronics, molecular switches have been extensively explored over the past decades. We theoretically demonstrate that when linking appropriate conjugated molecules to carbon electrodes,...

Tuning the polarity of charge carriers in N-heterocyclic carbene-based single-molecule junctions via atomic manipulation

“…The generalized gradient approximation (GGA) formulated by Perdew–Burke–Ernzerhof (PBE) was treated as the exchange–correlation functional. 29,56,57 A cutoff energy of 400.0 Ry was adopted to draw the real space grids. Optimized geometry, using the standard conjugate gradient scheme, was achieved until the residual forces were less than 0.02 eV Å −1 .…”