Electronic spectrum ofS2−, the electron affinity ofS2, and the binding energies of neutral and anionicS3clusters

1995 ◽  
Vol 52 (2) ◽  
pp. 1024-1038 ◽  
Author(s):  
Christoph Heinemann ◽  
Wolfram Koch ◽  
Gottlieb-Georg Lindner ◽  
Dirk Reinen
Keyword(s):  
Electronic Spectrum ◽  
Electron Affinity ◽  
Binding Energies

A THEORETICAL STUDY OF CARBON CHAINS OF TYPE CNF(N = 1–7) IN NEUTRAL AND IONIC FORMS

2011 ◽  
Vol 10 (06) ◽  
pp. 789-802 ◽  
Author(s):  
HUI-FEN CHEN ◽  
YU-JONG WU
Keyword(s):  
Ionization Potential ◽  
Electron Affinity ◽  
Theoretical Study ◽  
Ground States ◽  
Carbon Chain ◽  
Binding Energies ◽  
Molecular Properties ◽  
Neutral Species ◽  
Carbon Chains ◽  
Ionic Forms

The structures, binding energies, and molecular parameters of C n F clusters (n = 1–7) have been investigated theoretically on neutral and ionic forms with the RCCSD(T)//B3LYP/aug-cc-pVTZ level of theory. It can be concluded that for the ground states the linear structures are stable only for CF , C 6 F , and C 7 F . Other neutral species of C n F (n = 2–5) are slightly bent. The variation in stability with growth of the carbon chain is flat but the ionization potential and electron affinity exhibit clear variations with the size of the clusters. Cation clusters with an even n value have triplet ground states whereas singlet ground states exist when n is odd. All anions except CF -, have singlet ground states. The alternation in stability is found in both cationic and anionic forms, but the trends are reversed. Predictions of several molecular properties may be useful in the identification of these species in the laboratory and in space.

Density Functional Simulations of Transition Metal Terminated (001)-Diamond Surfaces

2012 ◽  
Vol 717-720 ◽  
pp. 1311-1314
Author(s):  
Amit Kumar Tiwari ◽  
Jonathan P. Goss ◽  
Patrick R. Briddon ◽  
Nicolas G. Wright ◽  
Alton B. Horsfall
Keyword(s):  
Thermal Stability ◽  
Electron Affinity ◽  
Density Functional ◽  
Binding Energies ◽  
Negative Electron Affinity ◽  
Electron Affinities ◽  
Diamond Surfaces ◽  
Adsorption Energies ◽  
Electron Emitters ◽  
Monolayer Coverage

The chemical termination of diamond strongly impacts its electron affinity and thermal stability. We have performed density functional calculations examining up to a monolayer of selected transition metals (Ti, V, Ni and Cu) on the 2×1 reconstructed (001) surface. We find that addition of the carbide forming species, Ti and V, results in significantly higher binding adsorption energies at all surface coverages relative to those of the non-carbide-forming species. For monolayer coverage by Cu or Ni, and sub-monolayer coverage by Ti and V, we observe a negative electron affinity. We propose that based upon the electron affinities and binding energies, metal coated 2×1 reconstructed (001) diamond surfaces are promising candidates for electron emitters.

Hydrogen in amorphous Ni–Zr: Pressure concentration isotherms, site occupation, and binding energies

1986 ◽  
Vol 1 (6) ◽  
pp. 765-773 ◽  
Author(s):  
E. Batalla ◽  
J.O. Strom-Olsen ◽  
Z. Altounian ◽  
D. Boothroyd ◽  
R. Harris
Keyword(s):  
Binding Energies ◽  
Site Occupation ◽  
Pressure Concentration

Multiple Donors in Zinc Oxide Substrates

2002 ◽  
Vol 719 ◽  
Author(s):  
K. Thonke ◽  
N. Kerwien ◽  
A. Wysmolek ◽  
M. Potemski ◽  
A. Waag ◽  
...  
Keyword(s):  
Zinc Oxide ◽  
Chemical Vapor ◽  
Binding Energies ◽  
Vapor Transport ◽  
Chemical Vapor Transport ◽  
Oxide Substrates ◽  
Multiple Donors ◽  
Major Donors ◽  
Available Zinc ◽  
Transport Technique

AbstractWe investigate by photoluminescence (PL) nominally undoped, commercially available Zinc Oxide substrates (from Eagle Picher) grown by seeded chemical vapor transport technique in order to identify residual donors and acceptors. In low temperature PL spectra the dominant emission comes from the decay of bound exciton lines at around 3.36 eV. Zeeman measurements allow the identification of the two strongest lines and some weaker lines in-between as donorrelated. From the associated two-electron satellite lines binding energies of the major donors of 48 meV and 55 meV, respectively, can be deduced.

MAGNETIC FIELD, PRESSURE AND TEMPERATURE DEPENDENT OPTICAL PROPERTIES IN A GaAs 9.0 P 1.0 QUANTUM DOT

2014 ◽  
Vol 6 (2) ◽  
pp. 1178-1190
Author(s):  
A. JOHN PETER ◽  
Ada Vinolin
Keyword(s):  
Magnetic Field ◽  
Optical Properties ◽  
Quantum Dot ◽  
Field Strength ◽  
Magnetic Field Strength ◽  
Photon Energy ◽  
Nonlinear Optical ◽  
Binding Energies ◽  
Nonlinear Optical Properties ◽  
Optical Rectification

Simultaneous effects of magnetic field, pressure and temperature on the exciton binding energies are found in a 9.0 1.0 6.0 4.0 GaAs P / GaAs P quantum dot. Numerical calculations are carried out taking into consideration of spatial confinement effect. The cylindrical system is taken in the present problem with the strain effects. The electronic properties and the optical properties are found with the combined effects of magnetic field strength, hydrostatic pressure and temperature values. The exciton binding energies and the nonlinear optical properties are carried out taking into consideration of geometrical confinement and the external perturbations.Compact density approach is employed to obtain the nonlinear optical properties. The optical rectification coefficient is obtained with the photon energy in the presence of pressure, temperature and external magnetic field strength. Pressure and temperature dependence on nonlinear optical susceptibilities of generation of second and third order harmonics as a function of incident photon energy are brought out in the influence of magnetic field strength. The result shows that the electronic and nonlinear optical properties are significantly modified by the applications of external perturbations in a 9.0 1.0 6.0 4.0 GaAs P / GaAs P quantum dot.

A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Achintya Kumar Dutta
Keyword(s):  
Electron Affinity ◽  
Electron Attachment ◽  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Large Molecules ◽  
Layer Method ◽  
Speed Up ◽  
Attachment Process

We have presented a multi-layer implementation of the equation of motion coupled-cluster method for the electron affinity, based on local and pair natural orbitals. The method gives consistent accuracy for both localized and delocalized anionic states. It results in many fold speedup in computational timing as compared to the canonical and DLPNO based implementation of the EA-EOM-CCSD method. We have also developed an explicit fragment-based approach which can lead to even higher speed-up with little loss in accuracy. The multi-layer method can be used to treat the environmental effect of both bonded and non-bonded nature on the electron attachment process in large molecules.<br>

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