Single molecule charge transport: from a quantum mechanical to a classical description
文献信息
Aleksey A. Kocherzhenko, Ferdinand C. Grozema, Laurens D. A. Siebbeles
This paper explores charge transport at the single molecule level. The conductive properties of both small organic molecules and conjugated polymers (molecular wires) are considered. In particular, the reasons for the transition from fully coherent to incoherent charge transport and the approaches that can be taken to describe this transition are addressed in some detail. The effects of molecular orbital symmetry, quantum interference, static disorder and molecular vibrations on charge transport are discussed. All of these effects must be taken into account (and may be used in a functional way) in the design of molecular electronic devices. An overview of the theoretical models employed when studying charge transport in small organic molecules and molecular wires is presented.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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