ESCA investigations of Group IV derivatives. Part II. Binding-energy predictions for bromo- and iodo-silanes and -germanes

1976 ◽  
Vol 54 (24) ◽  
pp. 3876-3878 ◽  
Author(s):  
John E. Drake ◽  
Chris Riddle ◽  
H. Ernest Henderson ◽  
Boris Glavinčevski
Keyword(s):  
Binding Energy ◽  
Atomic Charge ◽  
Group Iv ◽  
Binding Energies ◽  
Core Level ◽  
Charge Calculations

Core-level binding energies of all atoms are reported for the bromo(methyl)-silanes and -germanes MenMBr4−n (M = Si, Ge; n = 0 → 3) and the iodo(methyl)-silanes and -germanes MenMI4−n (n = 2, 3). Measured binding energy shifts correlate well with values predicted from atomic charge calculations using an electronegativity-equilisation procedure.

scholarly journals ESCA investigations of Group IV derivatives. Part III. Binding energies for methyl substituted disilyl and digermyl chalcogenide series

1977 ◽  
Vol 55 (16) ◽  
pp. 2957-2961 ◽  
Author(s):  
John E. Drake ◽  
Chris Riddle ◽  
H. Ernest Henderson ◽  
Boris Glavinčevski
Keyword(s):  
Binding Energy ◽  
Atomic Charge ◽  
Group Iv ◽  
Binding Energies ◽  
Core Level ◽  
Related Series ◽  
Bonding Mechanisms

Core-level binding energies of all atoms are reported for the methyl substituted disilyl and digermyl chalcogenides, (MenMH3−n)2E; where M = Si, Ge; E = O, S, Se, Te; n = 0, 1, 2, 3. Binding energies are also reported for the dimethyl series Me2E; where E = O, S, Se, Te; for the hydrides H2E; where E = O, S, Se; and for the methylhydrides MeEH; where E = O, S. Binding energy trends throughout these closely related series of compounds are discussed. The similarity of atomic charge patterns, deduced from the binding energies, for all molecules of a given silicon or germanium series are consistent with their ability to redistribute charge. The bonding mechanisms that make this possible are assessed.

O 1s Core-Level Positions of Bi2Sr2CaCu2O8-x by OKα-Ray Emission

1989 ◽  
Vol 44 (9) ◽  
pp. 780-784
Author(s):  
F. Burgäzy ◽  
C. Politis ◽  
P. Lamparter ◽  
S. Steeb
Keyword(s):  
Binding Energy ◽  
Energy Level ◽  
Photoelectron Spectrum ◽  
Local Density ◽  
Binding Energies ◽  
Core Level ◽  
X Ray ◽  
Band Structure Calculations ◽  
Density Band ◽  
Structure Calculations

Abstract The measured O Kα X-ray emission spectrum of the high-Tc superconductor Bi2Sr2CaCu2O8-x is compared with a spectrum based on local density band structure calculations. By taking also into account the shape of the measured O 1s X-ray photoelectron spectrum an energy level diagram for the O 1s core-level binding energies of the three different oxygen sites is constructed. The O 1s binding energy in the Bi2O2-layers is found to be about the same as that one in the SrO-layers, whereas the binding energy in the CuO2-layers is lower by about 0.5 eV.

scholarly journals Core electron binding energies of adsorbates on Cu(111) from first-principles calculations

2018 ◽  
Vol 20 (48) ◽  
pp. 30403-30411 ◽  
Author(s):  
J. Matthias Kahk ◽  
Johannes Lischner
Keyword(s):  
Binding Energy ◽  
First Principles ◽  
Binding Energies ◽  
Core Level ◽  
First Principles Calculations ◽  
Core Electron ◽  
Core Level Binding Energy ◽  
Electron Binding Energies ◽  
Electron Binding

C1s and O1s core level binding energy shifts have been calculated for various adsorbates on Cu(111) using the ΔSCF method.

An ESCA Investigation of some Halogeno(methyl)-Silane and -Germane Series

1975 ◽  
Vol 53 (23) ◽  
pp. 3602-3612 ◽  
Author(s):  
John E. Drake ◽  
Chris Riddle ◽  
L. Coatsworth
Keyword(s):  
Binding Energy ◽  
Chemical Shifts ◽  
Binding Energies ◽  
Core Level ◽  
Atomic Charges ◽  
Electronegativity Equalization

Core-level binding energies of all atoms are reported for two series of compounds; MenMCl4−n and Me3MX (n = 0 → 4, M = Si or Ge, X = F, Cl, Br, I and (for M = Ge) CN, N3, and NCS ). Binding energy shifts are discussed using a 'whole-molecule' approach and are correlated with estimated atomic charges derived from an electronegativity-equalization procedure. Carbon 1s binding energies are also correlated to 13C n.m.r. chemical shifts.

Impurities in SiO2: Atomic States of Phosphorus and Arsenic

1986 ◽  
Vol 82 ◽  
Author(s):  
H. E. Rhodes ◽  
G. Apai
Keyword(s):  
Binding Energy ◽  
Silicon Dioxide ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Core Level ◽  
X Ray ◽  
Impurity Atoms ◽  
Atomic States ◽  
Energy Signal ◽  
State 1

ABSTRACTWe have studied the atomic states of arsenic (As) and phosphorus (P) in SiO2 using X-ray photoelectron spectroscopy (XPS). Silicon dioxide implanted with As or P shows multiple XPS core level peaks corresponding to the impurity atoms located in two distinct atomic sites. The binding energies of the two arsenic 3d core levels occur at 45.8 and 42.3 eV and the two phosphorus 2p core levels occur at 134.7 and 130.3 eV. When the implanted oxides are annealed in an oxygen ambient between 900°C and 950°C, only the highbinding- energy peaks of P and As are observed. This identifies the highbinding- energy core level peaks as being associated with the impurity (P or As) on silicon sites. Annealing in nitrogen at 950° C results in an increase in the low-binding-energy signal. The low-binding-energy peaks are associated with the impurity (P or As) bonded to silicon neighbors. The relative amounts of dopants in silicon and oxygen sites depend on ambient purity and processing details. Reference to previous work shows that the presence of As or P on silicon sites in SiO2 corresponds to a fast diffusing state whereas As or P on oxygen sites corresponds to a slow diffusing state [1].

HIGH-RESOLUTION Si2p CORE-LEVEL STUDY OF THE K/Si(111)-(3 × 1) SURFACE

2002 ◽  
Vol 09 (02) ◽  
pp. 1235-1239 ◽  
Author(s):  
KAZUYUKI SAKAMOTO ◽  
H. M. ZHANG ◽  
ROGER I. G. UHRBERG
Keyword(s):  
High Resolution ◽  
Binding Energy ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Core Level ◽  
Three Components

The structure of the K/Si (111)-(3 × 1) surface was studied by high-resolution core-level photoelectron spectroscopy. Five surface components were observed in the Si 2p core-level spectra. Compared to the bulk component, three components are shifted to lower and two to higher binding energies. The two components with the lowest binding energies are assigned to the top-layer Si atoms bonded to the K atoms with different configurations. The component with highest binding energy has a contribution from the π-bonded Si atoms of the top layer. The two other components originate from the Si atoms of the second and third layers.

scholarly journals Core-Level Photoemission From Stoichiometric GaN(0001)-1×1

2005 ◽  
Vol 10 ◽  
Author(s):  
S.M. Widstrand ◽  
K.O. Magnusson ◽  
L.S.O. Johansson ◽  
E. Moons ◽  
M. Gurnett ◽  
...  
Keyword(s):  
Binding Energy ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Core Level ◽  
Complex Structures ◽  
Dangling Bond ◽  
X Ray ◽  
The Core ◽  
Slight Excess ◽  
Bulk Gan

We report on a high-resolution x-ray photoelectron spectroscopy (HRXPS) study using synchrotron radiation, for the identification of the core level binding energies of Ga 3d and N 1s, from a stoichiometric Ga-polar GaN(0001)-1×1 sample.Three surface shifted components were found on the stoichiometric surface for the Ga 3d feature. The first surface shifted component has a higher binding energy of 0.85 eV, and is interpreted as surface Ga with one of the N bonds replaced by an empty dangling bond. This structure is belonging to the stoichiometric clean and ordered Ga-polar GaN(0001)-1×1 surface. The second, with a binding energy relative the bulk of −0.76 eV, is interpreted as Ga with one of the bonds to a Ga atom, which indicates a slight excess of Ga on the surface. The third surface shifted component is shifted by 2.01 eV and is related to gallium oxide in different configurations.The N 1s feature is complex with five surface shifted components relative the bulk were found. Two components with binding energy shifts of −0.54 eV and 0.47 eV are interpreted as surface shifted core levels from the stoichiometric, clean Ga-polar GaN(0001)-1×1 surface.We also analysed the Ga 3d spectrum after deposition of 1.5 ML of Ga on a stoichiometric surface. The surface shift for the Ga 3d5/2 component from the Ga overlayer is −1.74 eV relative the bulk GaN.The C 1s and O 1s core levels from remaining surface contamination have also been line shaped analysed and show complex structures.

AN XPS STUDY OF AMORPHOUS THIN FILMS OF MIXED OXIDES In2O3–SnO2 SYSTEM DEPOSITED BY CO-EVAPORATION

2007 ◽  
Vol 21 (07) ◽  
pp. 1027-1042 ◽  
Author(s):  
M. ANWAR ◽  
I. M. GHAURI ◽  
S. A. SIDDIQI
Keyword(s):  
Thin Films ◽  
Binding Energy ◽  
Film Thickness ◽  
Mixed Oxides ◽  
Binding Energies ◽  
Core Level ◽  
Oxidation States ◽  
Amorphous Thin Films ◽  
Valence States ◽  
Characteristic 3

XPS core level measurements are used to observe the surface changes in amorphous thin films of mixed oxides In 2 O 3– SnO 2 system deposited by co-evaporation. The effects of changes in composition (in mol%), film thickness, substrate temperature, post-deposition annealing, and etching with Ar+ ions on the binding energies of In (3 d ) and Sn (3 d ) doublets in mixed oxides In 2 O 3– SnO 2 system are presented. XPS core level In (3 d ) and Sn (3 d ) spectra at various compositions exhibit the characteristic 3 d 5 / 2 and 3 d 3 / 2 doublets. The positions of the In (3 d ) and Sn (3 d ) lines are those as expected for In 3+ ions in In 2 O 3 and Sn 4+ ions in SnO 2. The initial decrease in binding energy with an increase in Sn content in In 2 O 3 lattice is caused by the Sn atom substitution of In atom, giving out one extra electron. The increase in binding energy above the critical Sn content (10 mol% SnO 2) is caused by the defects formed by Sn atoms, which act as carrier traps rather than electron donors. The decrease in binding energy with film thickness is caused by the increase in free-carriers density, which is generated by oxygen vacancy acting as two electrons donor. The decrease in binding energy with a substrate and annealing temperatures is due either to the severe deficiency of oxygen, which deteriorates the film properties and reduces the mobility of the carriers or to the diffusion of Sn atoms from interstitial locations into the In cation sites and the formation of indium and tin species of lower valence states so that the In 3+ and the Sn 4+ oxidation states may be changed to the In 2+ and the Sn 2+ oxidation states respectively. The new oxidation states, In 2+ and Sn 2+, formed due to ion etching and annealing the samples can be attributed to the internal electron transfer from oxygen 2p to the In 5s and Sn 5s levels both in In 2 O 3 and SnO 2.

STUDY OF Ba CORE LEVEL BINDING ENERGIES IN A YBa2Cu3O~7 THIN FILM

1993 ◽  
Vol 07 (08) ◽  
pp. 555-564 ◽  
Author(s):  
P. SRIVASTAVA ◽  
N. L. SAINI ◽  
B. R. SEKHAR ◽  
S. K. SHARMA ◽  
H. S. CHAUHAN ◽  
...  
Keyword(s):  
Thin Film ◽  
Binding Energy ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Core Level ◽  
Energy Component ◽  
Xps Spectra ◽  
X Ray ◽  
Energy Components

A thin film of superconducting YBa 2 Cu 3 O ~7 (YBCO) system (Tc ~ 89 K ) has been studied by x-ray photoelectron spectroscopy (XPS) to investigate the core level electronic structure. The Ba 3d and 4d core level XPS spectra show three binding energy components with the high binding energy component originating from the non-superconducting surface of the system. The role of oxygen ordering/disordering has been discussed to explain the origin of the other two bulk-dependent components. An attempt has been made to resolve some of the discrepancies in the Ba core level spectra reported earlier.

A DFT study of spherands containing five anisyl groups — Highly preorganized to bind the alkali metal

2006 ◽  
Vol 84 (8) ◽  
pp. 1045-1049 ◽  
Author(s):  
Shabaan AK Elroby ◽  
Kyu Hwan Lee ◽  
Seung Joo Cho ◽  
Alan Hinchliffe
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Ionic Radius ◽  
Binding Energies ◽  
Cavity Size ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Good Agreement

Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygens during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. We used standard B3LYP/6-31G** (5d) density functional theory (DFT) to investigate the complexation between spherands containing five anisyl groups, with CH2–O–CH2 (2) and CH2–S–CH2 (3) units in an 18-membered macrocyclic ring, and the cationic guests (Li+, Na+, and K+). Our geometric structure results for spherands 1, 2, and 3 are in good agreement with the previously reported X-ray diffraction data. The absolute values of the binding energy of all the spherands are inversely proportional to the ionic radius of the guests. The results, taken as a whole, show that replacement of one anisyl group by CH2–O–CH2 (2) and CH2–S–CH2 (3) makes the cavity bigger and less preorganized. In addition, both the binding and specificity decrease for small ions. The spherands 2 and 3 appear beautifully preorganized to bind all guests, so it is not surprising that their binding energies are close to the parent spherand 1. Interestingly, there is a clear linear relation between the radius of the cavity and the binding energy (R2 = 0.999).Key words: spherands, preorganization, density functional theory, binding energy, cavity size.

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