Electron affinity

About: Electron affinity is a research topic. Over the lifetime, 3669 publications have been published within this topic receiving 115379 citations.

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

Abstract: The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness). This procedure involves the use of the recently proposed correlation‐consistent basis sets augmented with functions to describe the more diffuse character of the atomic anion coupled with a straightforward, uniform expansion of the reference space for multireference singles and doubles configuration‐interaction (MRSD‐CI) calculations. Comparison with previous results and with corresponding full CI calculations are given. The most accurate EAs obtained from the MRSD‐CI calculations are (with experimental values in parentheses) hydrogen 0.740 eV (0.754), boron 0.258 (0.277), carbon 1.245 (1.263), oxygen 1.384 (1.461), and fluorine 3.337 (3.401). The EAs obtained from the MR‐SD...

Absolute hardness: companion parameter to absolute electronegativity

Abstract: For neutral and charged species, atomic and molecular, a property called absolute hardness eta is defined. Let E(N) be a ground-state electronic energy as a function of the number of electrons N. As is well-known, the derivative of E(N) with respect to N, keeping nuclear charges Z fixed, is the chemical potential ..mu.. or the negative of the absolute electronegativity chi: ..mu.. = (deltaE/deltaN)/sub Z/ = /sup -/chi. The corresponding second derivative is hardness: 2eta = (delta..mu../deltaN)/sub Z/ = (deltachi/deltaN)/sub Z/ = (delta/sup 2/E/deltaN/sup 2/)/sub Z/. Operational definitions of chi and eta are provided by the finite difference formulas (the first due to Mulliken) chi = 1/2(I+A), eta = 1/2(I-A), where I and A are the ionization potential and electron affinity of the species in question. Softness is the opposite of hardness: a low value of eta means high softness. The principle of hard and soft acids and bases is derived theoretically by making use of the hypothesis that extra stability attends bonding of A to B when the ionization potentials of A and B in the molecule (after charge transfer) are the same. For bases B, hardness is identified as the hardness of the species B/sup +/. Tables ofmore » absolute hardness are given for a number of free atoms, Lewis acids, and Lewis bases, and the values are found to agree well with chemical facts. 1 figure, 3 tables.« less

Efficient photodiodes from interpenetrating polymer networks

Abstract: THE photovoltaic effect involves the production of electrons and holes in a semiconductor device under illumination, and their subsequent collection at opposite electrodes. In many inorganic semiconductors, photon absorption produces free electrons and holes directly1. But in molecular semiconductors, absorption creates electrona¤-hole pairs (excitons) which are bound at room temperature2, so that charge collection requires their dissociation. Exciton dissociation is known to be efficient at interfaces between materials with different electron affinities and ionization potentials, where the electron is accepted by the material with larger electron affinity and the hole by the material with lower ionization potential3. A two-layer diode structure can thus be used, in which excitons generated in either layer diffuse towards the interface between the layers. However, the exciton diffusion range is typically at least a factor of 10 smaller than the optical absorption depth, thus limiting the efficiency of charge collection3. Here we show that the interpenetrating network formed from a phase-segregated mixture of two semiconducting polymers provides both the spatially distributed interfaces necessary for efficient charge photo-generation, and the means for separately collecting the electrons and holes. Devices using thin films of these polymer mixtures show promise for large-area photodetectors.

Electron Transport Materials for Organic Light-Emitting Diodes

Abstract: A comprehensive review of the literature on electron transport materials (ETMs) used to enhance the performance of organic light-emitting diodes (OLEDs) is presented. The structure−property−performance relationships of many classes of ETMs, both small-molecule- and polymer-based, that have been widely used to improve OLED performance through control of charge injection, transport, and recombination are highlighted. The molecular architecture, electronic structure (electron affinity and ionization potential), thin film processing, thermal stability, morphology, and electron mobility of diverse organic ETMs are discussed and related to their effectiveness in improving OLED performance (efficiency, brightness, and drive voltage). Some issues relating to the experimental procedures for the estimation of relevant material properties such as electron affinity and electron mobility are discussed. The design of multifunctional electroluminescent polymers whereby light emission and electron- and hole-transport pro...

A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities

Abstract: A new approximate ``absolute'' scale of electronegativity, or electroaffinity, is set up. The absolute electroaffinity on this scale is equal to the average of ionization potential and electron affinity. These quantities must, however, in general, be calculated not in the ordinary way, but for suitable ``valence states'' of the positive and negative ion. Also, the electroaffinity of an atom has different values for different values of its valence; in general the electroaffinity as here calculated (in agreement with chemical facts) is larger for higher valences. Electroaffinity values have been calculated here for H, Li, B, C, N, O, F, Cl, Br, I. They show good agreement in known cases with Pauling's electronegativity scale based on thermal data, and with the dipole moment scale. The present electronegativity scale (like the others) is rather largely empirical, especially as to its quantitative validity; and it remains to be seen whether or not the latter will be more than very rough when tested for a wider range of cases. Nevertheless the new scale has a degree of theoretical background and foundation which throws some new light on the physical meaning of the concept of electronegativity (or electro‐affinity). The basis of the present scale, it should be mentioned, is simpler and more certain for univalent than for polyvalent atoms.—The nature of valence states of atoms is briefly discussed. It is hoped that the tabulations of atomic valence state energies and valence state ionization potentials and electron affinities given at the end of this paper may be useful in problems of molecular structure.