scholarly journals Electronic structure of CO—An exercise in modern chemical bonding theory

2006 ◽  
Vol 28 (1) ◽  
pp. 117-126 ◽  
Author(s):  
Gernot Frenking ◽  
Christoph Loschen ◽  
Andreas Krapp ◽  
Stefan Fau ◽  
Steven H. Strauss
Keyword(s):  
Electronic Structure ◽  
Chemical Bonding ◽  
Bonding Theory ◽  
Modern Chemical

Site-projected electronic structure of two-dimensional Ti3C2MXene: the role of the surface functionalization groups

2016 ◽  
Vol 18 (45) ◽  
pp. 30946-30953 ◽  
Author(s):  
Damien Magne ◽  
Vincent Mauchamp ◽  
Stéphane Célérier ◽  
Patrick Chartier ◽  
Thierry Cabioc'h
Keyword(s):  
Electronic Structure ◽  
Surface Functionalization ◽  
Chemical Bonding ◽  
Surface Groups ◽  
Two Dimensional ◽  
Object Level

The role of the surface groups in chemical bonding in two dimensional Ti3C2is evidenced at the nano-object level.

Anhydrous tin and lead hexacyanoferrates (II). Part II. Electronic structure and chemical bonding

2001 ◽  
Vol 3 (5) ◽  
pp. 539-544 ◽  
Author(s):  
Vladlen P. Zhukov ◽  
Veronika M. Zainullina ◽  
Vladimir G. Zubkov ◽  
Alexander P. Tyutyunnik ◽  
Tatiana A. Denisova
Keyword(s):  
Electronic Structure ◽  
Chemical Bonding

Electronic structure and chemical bonding in smart anti-corrosion coatings

2021 ◽  
pp. 102892
Author(s):  
Lyudmila Viktorovna Dobysheva ◽  
Feodor Feodorovich Chausov ◽  
Natalya Valentinovna Lomova
Keyword(s):  
Electronic Structure ◽  
Chemical Bonding

scholarly journals Chemical Bonding and the Sulfur K X-Ray Spectrum

1965 ◽  
Vol 9 ◽  
pp. 354-364 ◽  
Author(s):  
D. W. Wilbur ◽  
J. W. Gofman
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Organic Compounds ◽  
Sulfur Atom ◽  
Chemical Bonding ◽  
Proportional Counter ◽  
Pulse Height ◽  
X Ray ◽  
Pulse Height Analysis ◽  
Chemical States

AbstractAn investigation has been made of the relative Kβ intensities in different chemical states of the sulfur atom using the Kα lines, with appropriate corrections, to provide the intensity standards. Both inorganic and organic compounds were included in the study. The data for each compound appear to be reliable to about ± 0.5%, while the whole series of compounds shows a variation greater than 20% in the corrected Kβ/Kα ratios. Energies were also measured, particularly the Kα energies, and their shifts were studied relative to the Kβ, intensity shifts. The work was done with a plane, single-crystal, helium-path spectrometer with proportional counter and pulse-height analysis for detection. The results are indicative of the usefulness of the method both in clarifying an uncertain chemical state and in studying the electronic structure of the bonded atom.

Introduction

1992 ◽  
Author(s):  
John A. Tossell ◽  
David J. Vaughan
Keyword(s):  
Crystal Structures ◽  
Chemical Bonding ◽  
Alkali Halides ◽  
Ionic Character ◽  
Ionic Radii ◽  
Ionic Model ◽  
Coordination Numbers ◽  
Bonding Theory ◽  
Distribution Of Elements ◽  
Complex Crystal

The early descriptions of chemical bonding in minerals and geological materials utilized purely ionic models. Crystals were regarded as being made up of charged atoms or ions that could be represented by spheres of a particular radius. Based on interatomic distances obtained from the early work on crystal structures, ionic radii were calculated for the alkali halides (Wasastjerna, 1923) and then for many elements of geochemical interest by Goldschmidt (1926). Modifications to these radius values by Pauling (1927), and others took account of such factors as different coordination numbers and their effects on radii. The widespread adoption of ionic models by geochemists resulted both from the simplicity and ease of application of these models and from the success of rules based upon them. Pauling’s rules (1929) enabled the complex crystal structures of mineral groups such as the silicates to be understood and to a limited extent be predicted; Goldschmidt’s rules (1937) to some degree enabled the distribution of elements between mineral phases or mineral and melt to be understood and predicted. Such rules are further discussed in later chapters. Ionic approaches have also been used more recently in attempts to simulate the structures of complex solids, a topic discussed in detail in Chapter 3. Chemical bonding theory has, of course, been an important component of geochemistry and mineralogy since their inception. Any field with a base of experimental data as broad as that of mineralogy is critically dependent upon theory to give order to the data and to suggest priorities for the accumulation of new data. Just as the bond with predominantly ionic character was the first to be quantitatively understood within solidstate science, the ionic bonding model was the first used to interpret mineral properties. Indeed, modern studies described herein indicate that structural and energetic properties of some minerals may be adequately understood using this model. However, there are numerous indications that an ionic model is inadequate to explain many mineral properties. It also appears that some properties that may be rationalized within an ionic model may also be rationalized assuming other limiting bond types.

The Chemical Bonding of Organic-Inorganic in Hybrid Compounds

2004 ◽  
Vol 848 ◽  
Author(s):  
Yadong Dai ◽  
Liling Guo ◽  
Minjie Hu ◽  
Kunyu Shi ◽  
Xinmin Min ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Energy Density ◽  
Chemical Bonding ◽  
Fermi Energy ◽  
Energy Band Structure ◽  
Bond Orders ◽  
Density Of State ◽  
Hybrid Compound ◽  
Hybrid Compounds ◽  
Calculation Results

ABSTRACTAs has been discussed, research on the electronic structure between organic and inorganic atoms in hybrid compounds has become important. In our study, DV—Xα method was employed to calculate the electronic structure of the hybrid compound. The information obtained from the calculation included orbit charge, bonding order, Fermi energy, density of the state, etc. The influence of organic and inorganic parts on the energy band structure of the hybrid compound was discussed based on the calculation results of Fermi energy and density of state. The chemical bonding between organic and inorganic parts in the hybrid compound was also analyzed in detail according to the orbital charges and bond orders.

Sign in / Sign up

Export Citation Format

Share Document