Thumbnail
Access Restriction
Open

Author Pelatt, Brian D. ♦ Kokenyesi, Robert S. ♦ Ravichandran, Ram ♦ Pereira, Clifford B. ♦ Wager, John F. ♦ Keszler, Douglas A.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ AFFINITY ♦ ANIONS ♦ ATOMS ♦ CATIONS ♦ CHEMICAL BONDS ♦ ELECTRODES ♦ ELECTRONEGATIVITY ♦ ELECTRONS ♦ ENERGY LEVELS ♦ EXPERIMENTAL DATA ♦ HYDROGEN ♦ INORGANIC COMPOUNDS ♦ IONIZATION POTENTIAL ♦ OXIDATION ♦ PERIODIC SYSTEM ♦ PERIODICITY ♦ SOLIDS ♦ TRANSITION ELEMENTS
Abstract The atomic solid state energy (SSE) scale originates from a plot of the electron affinity (EA) and ionization potential (IP) versus band gap (E{sub G}). SSE is estimated for a given atom by assessing an average EA (for a cation) or an average IP (for an anion) for binary inorganic compounds having that specific atom as a constituent. Physically, SSE is an experimentally-derived average frontier orbital energy referenced to the vacuum level. In its original formulation, 69 binary closed-shell inorganic semiconductors and insulators were employed as a database, providing SSE estimates for 40 elements. In this contribution, EA and IP versus E{sub G} are plotted for an additional 92 compounds, thus yielding SSE estimates for a total of 64 elements from the s-, p-, d-, and f-blocks of the periodic table. Additionally, SSE is refined to account for its dependence on oxidation state. Although most cations within the SSE database are found to occur in a single oxidation state, data are available for nine d-block transition metals and one p-block main group metal in more than one oxidation state. SSE is deeper in energy for a higher cation oxidation state. Two p-block main group non-metals within the SSE database are found to exist in both positive and negative oxidation states so that they can function as a cation or anion. SSEs for most cations are positioned above −4.5 eV with respect to the vacuum level, and SSEs for all anions are positioned below. Hence, the energy −4.5 eV, equal to the hydrogen donor/acceptor ionization energy ε(+/−) or equivalently the standard hydrogen electrode energy, is considered to be an absolute energy reference for chemical bonding in the solid state. - Highlights: • Atomic solid-state energies are estimated for 64 elements from experimental data. • The relationship between atomic SSEs and oxidation state is assessed. • Cations are positioned above and absolute energy of −4.5 eV and anions below.
ISSN 00224596
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-11-15
Publisher Place United States
Journal Journal of Solid State Chemistry
Volume Number 231


Open content in new tab

   Open content in new tab