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Open AccessJournal ArticleDOI

Electron transmission through molecules and molecular interfaces

TLDR
A review of the current knowledge and understanding of this field, with particular emphasis on theoretical issues, can be found in this article, where the most important molecular environment for electron transfer and transmission is water, and the current theoretical understanding of electron transmission through water layers is reviewed.
Abstract
Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron-transfer phenomena underlying the operation of the scanning-tunneling microscope on one hand, and in the transmission properties of molecular bridges between conducting leads on the other. In these processes, the traditional molecular view of electron transfer between donor and acceptor species gives rise to a novel view of the molecule as a current-carrying conductor, and observables such as electron-transfer rates and yields are replaced by the conductivities, or more generally by current-voltage relationships, in molecular junctions. Such investigations of electrical junctions, in which single molecules or small molecular assemblies operate as conductors, constitute a major part of the active field of molecular electronics. In this article I review the current knowledge and understanding of this field, with particular emphasis on theoretical issues. Different approaches to computing the conduction properties of molecules and molecular assemblies are reviewed, and the relationships between them are discussed. Following a detailed discussion of static-junctions models, a review of our current understanding of the role played by inelastic processes, dephasing and thermal-relaxation effects is provided. The most important molecular environment for electron transfer and transmission is water, and our current theoretical understanding of electron transmission through water layers is reviewed. Finally, a brief discussion of overbarrier transmission, exemplified by photoemission through adsorbed molecular layers or low-energy electron transmission through such layers, is provided. Similarities and differences between the different systems studied are discussed.

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Dependence of single-molecule junction conductance on molecular conformation

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References
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Book

Density-functional theory of atoms and molecules

TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.
Book

Iterative Methods for Sparse Linear Systems

Yousef Saad
TL;DR: This chapter discusses methods related to the normal equations of linear algebra, and some of the techniques used in this chapter were derived from previous chapters of this book.
Journal ArticleDOI

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

TL;DR: In this paper, Fock's Naherungsmethode zur Behandung des quantenmechanischen Mehrelektronenproblems aufgestellten Gleichungen werden auf etwas allgemeinerer Grundlage diskutiert.

Electronic Transport in Mesoscopic Systems

TL;DR: In this article, preliminary concepts of conductance from transmission, S-matrix and Green's function formalism are discussed. And double-barrier tunnelling is considered.
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