Theoretical models for oxidized rubredoxin. SCF-X.alpha.-SW [self-consistent field statistical-exchange-correlation scattered-wave] calculations on tetrathioferrate(5-), tetramercaptoferrate(1-), and tetrakis(methylthio)ferrate(1-) ions

1975 ◽  
Vol 97 (13) ◽  
pp. 3833-3835 ◽  
Author(s):  
Joe G. Norman ◽  
Susan C. Jackels
Keyword(s):  
Scattered Wave ◽  
Theoretical Models ◽  
Exchange Correlation ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Statistical Exchange

Angle-Resolved Photoemission Extended Fine Structure Study Of Chemisorbed c(2×2)P/Fe(100): Comparison With Self-Consistent-Field Xα Scattered Wave Calculations

1996 ◽  
Vol 437 ◽  
Author(s):  
W.R.A. Huff ◽  
Y. Chen ◽  
X.S. Zhang ◽  
L.J. Terminello ◽  
F.M. Tao ◽  
...  
Keyword(s):  
Fine Structure ◽  
Linear Prediction ◽  
Spherical Wave ◽  
Scattered Wave ◽  
Interlayer Spacing ◽  
Structure Study ◽  
Consistent Field ◽  
Close Analysis ◽  
Self Consistent ◽  
Self Consistent Field

AbstractAngle-resolved photoemission extended fine structure (ARPEFS) was used to determine the structure of c(2×2)P/Fe(100) for the first time. P 1s core-level photoemission data were collected normal to the (100) surface and 45° off-normal along the [011] direction at room temperature. A close analysis of the auto-regressive linear prediction based Fourier transform and multiple-scattering spherical-wave calculations indicate that the P atoms adsorb in the high-coordination four-fold hollow sites. The P atoms bond 1.02 Å above the first layer of Fe atoms and the Fe-P-Fe bond angle is 140.6°. Additionally, it was determined that there is no expansion of the Fe surface. Self-consistent-field Xα scattered wave calculations were performed for the c(2×2)P/Fe(100) and the c(2×2)S/Fe(100) systems. These independent results are in excellent agreement with this P/Fe structure and the S/Fe structure previously published, confirming the ARPEFS determination that the Fe1-Fe2 interlayer spacing is contracted from the bulk value for S/Fe but not for P/Fe.

Electronic Structure of Grain Boundaries and Interfaces in Polycrystalline Zinc Oxide

1981 ◽  
Vol 5 ◽  
Author(s):  
M. H. Sukkar ◽  
H. L. Tuller ◽  
K. H. Johnson
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Scattered Wave ◽  
Theoretical Models ◽  
Interface States ◽  
Molecular Orbital Calculations ◽  
Conduction Bands ◽  
Consistent Field ◽  
Self Consistent Field ◽  
Zno Varistors

ABSTRACTPreliminary theoretical models for the electronic structure of grain boundaries and interfaces in polycrystalline ZnO have been constructed on the basis of self-consistent-field X-alpha scattered-wave (SCF-Xα-SW) cluster molecular-orbital calculations. The disposition and character of the interface states, relative to the valence and conduction bands of the otherwise perfect crystalline material, have been studied for clusters representing coordinatively unsaturated Zn surface sites and molecular O2 chemisorption thereon. The possible effects of the resuiting interface states on electron transport at grain boundaries in ZnO varistors have been addressed.

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