Theoretical prediction of ionization potential, electron affinity, and electronic spectrum of the S2N radical

1992 ◽  
Vol 41 (3) ◽  
pp. 413-419 ◽  
Author(s):  
A. B. Sannigrahi ◽  
S. D. Peyerimhoff
Keyword(s):  
Theoretical Prediction ◽  
Ionization Potential ◽  
Electronic Spectrum ◽  
Electron Affinity

Introduction

2003 ◽  
Author(s):  
Toshiaki Enoki ◽  
Morinobu Endo ◽  
Masatsugu Suzuki
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Ionization Potential ◽  
Molecular Orbital ◽  
Electron Affinity ◽  
Basic Unit ◽  
Charge Transfer Complexes ◽  
Vacuum Level ◽  
2D System ◽  
Lowest Unoccupied Molecular Orbital

There are two important features in the structure and electronic properties of graphite: a two-dimensional (2D) layered structure and an amphoteric feature (Kelly, 1981). The basic unit of graphite, called graphene is an extreme state of condensed aromatic hydrocarbons with an infinite in-plane dimension, in which an infinite number of benzene hexagon rings are condensed to form a rigid planar sheet, as shown in Figure 1.1. In a graphene sheet, π-electrons form a 2D extended electronic structure. The top of the HOMO (highest occupied molecular orbital) level featured by the bonding π-band touches the bottom of the LUMO (lowest unoccupied molecular orbital) level featured by the π*-antibonding band at the Fermi energy EF, the zero-gap semiconductor state being stabilized as shown in Figure 1.2a. The AB stacking of graphene sheets gives graphite, as shown in Figure 1.3, in which the weak inter-sheet interaction modifies the electronic structure into a semimetallic one having a quasi-2D nature, as shown in Figure 1.2b. Graphite thus features a 2D system from both structural and electronic aspects. The amphoteric feature is characterized by the fact that graphite works not only as an oxidizer but also as a reducer in chemical reactions. This characteristic stems from the zero-gap-semiconductor-type or semimetallic electronic structure, in which the ionization potential and the electron affinity have the same value of 4.6 eV (Kelly, 1981). Here, the ionization potential is defined as the energy required when we take one electron from the top of the bonding π-band to the vacuum level, while the electron affinity is defined as the energy produced by taking an electron from the vacuum level to the bottom of the anti-bonding π*-band. The amphoteric character gives graphite (or graphene) a unique property in the charge transfer reaction with a variety of materials: namely, not only an electron donor but also an electron acceptor gives charge transfer complexes with graphite, as shown in the following reactions: . . .xC + D → D+ C+x. . . . . .(1.1). . . . . .xC + A → C+x A−. . . . . .(1.2). . . where C, D, and A are graphite, donor, and acceptor, respectively.

Quantitation of Secondary Ion Mass Spectrometry (SIMS) for HgCdTe.

1983 ◽  
Vol 25 ◽  
Author(s):  
Lawrence E. Lapides ◽  
George L. Whiteman ◽  
Robert G. Wilson
Keyword(s):  
Mass Spectrometry ◽  
Ion Implantation ◽  
Ionization Potential ◽  
Electron Affinity ◽  
Secondary Ion Mass Spectrometry ◽  
Relative Sensitivity ◽  
Depth Profiles ◽  
Ion Mass Spectrometry ◽  
Sensitivity Factors ◽  
Secondary Ion

ABSTRACTQuantitative depth profiles of impurities in LPE layers of HgCdTe have been determined using relative sensitivity factors calculated from ion implantation profiles. Standards were provided for Li, Be, B, C, F, Na, Mg, Al, Si, P, S, Cl, Cu, Ga, As, Br, and In. Relative sensitivity factors as a function of ionization potential for O2+ primary ion SIMS and electron affinity for Cs+ primary ion SIMS have been calculated in order to extend quantitation to elements not yet implanted. Examples of depth profiles for implant standards and unimplanted layers are given.

scholarly journals Variations of ionization potential and electron affinity as a function of surface orientation: The case of orthorhombic SnS

2014 ◽  
Vol 104 (21) ◽  
pp. 211603 ◽  
Author(s):  
Vladan Stevanović ◽  
Katy Hartman ◽  
R. Jaramillo ◽  
Shriram Ramanathan ◽  
Tonio Buonassisi ◽  
...  
Keyword(s):  
Ionization Potential ◽  
Electron Affinity ◽  
Surface Orientation

Calculation of Ionization Potential and Electron Affinity of the Optoelectronic Material Iridium (III) Metal Complexes Containing the 2-phenyl Pyridine-Type Ligands

2013 ◽  
Vol 738 ◽  
pp. 52-55
Author(s):  
Hong Ying Xia ◽  
Guo Hua Ge ◽  
Feng Zhao
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Metal Complexes ◽  
Ionization Potential ◽  
Transition Metal Complexes ◽  
Electron Affinity ◽  
Density Functional ◽  
Electron Affinities ◽  
Functional Theory ◽  
Experimental Values

Solid state ionization potential and electron affinity of iridium (III) metal complexes containing the 2-phenyl pyridine-type ligands was calculated using density functional theory (DFT). It is shown that the calculated results are in well agreement with the experimental values. With this approach, it is convince to obtain solid state ionization potentials and electron affinities of a range of neutral transition metal complexes.

Structures and stabilities of (OsnN)0,±(n = 7 − 11) clusters

2015 ◽  
Vol 29 (23) ◽  
pp. 1550163
Author(s):  
W. L. Guo ◽  
L. L. Zhang ◽  
M. Luo ◽  
X. R. Zhang
Keyword(s):  
Density Functional Theory ◽  
Ionization Potential ◽  
Electron Affinity ◽  
Ground State ◽  
Density Functional ◽  
Magic Number ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Ground State Structures

Structures and stabilities of [Formula: see text] clusters have been systematically studied via using density functional theory (DFT) with generalized gradient approximation (GGA). The calculations show that the stable configurations of [Formula: see text] are such structures with one N atom bonded to the external of the basic constructions consisting of Os atoms. Meanwhile, [Formula: see text] clusters [Formula: see text] represent “magic number” effect, and 8 is the magic number. Additionally, the ground-state structures of [Formula: see text] clusters have the best stability, while that of [Formula: see text] cluster possesses the worst stability. The result of the study on the ionization potential (IP) and the electron affinity (EA) shows that there are not topological differences among the configurations of [Formula: see text][Formula: see text] clusters.

Sign in / Sign up

Export Citation Format

Share Document