Comparative analysis of the electronic structure of positional isomers: Indole-isoindole

1984 ◽  
Vol 20 (11) ◽  
pp. 1235-1240 ◽  
Author(s):  
V. A. Kovtunenko ◽  
Z. V. Voitenko ◽  
V. L. Sheptun ◽  
A. K. Tyltin ◽  
A. I. Chernega ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Comparative Analysis ◽  
Positional Isomers

ChemInform Abstract: COMPARATIVE ANALYSIS OF THE ELECTRONIC STRUCTURE OF POSITIONAL ISOMERS: INDOLE-ISOINDOLE

1985 ◽  
Vol 16 (18) ◽  
Author(s):  
V. A. KOVTUNENKO ◽  
Z. V. VOITENKO ◽  
V. L. SHEPTUN ◽  
A. K. TYLTIN ◽  
A. I. CHERNEGA ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Comparative Analysis ◽  
Positional Isomers

scholarly journals Электронная структура и оптические спектры соединений GdFeAl и GdFeSi

2021 ◽  
Vol 63 (6) ◽  
pp. 700
Author(s):  
Ю.В. Князев ◽  
А.В. Лукоянов ◽  
Ю.И. Кузьмин ◽  
А.Г. Кучин ◽  
С.П. Платонов
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Comparative Analysis ◽  
Optical Conductivity ◽  
Electronic States ◽  
Wavelength Interval ◽  
Correlation Effects ◽  
Calculated Density ◽  
Density Of Electronic States ◽  
Conductivity Spectra

Results of investigations of electronic structure and optical properties of GdFeAl and GdFeSi compounds are presented. Spin-plarized density of states and interband optical conductivity spectra were calculated in frame of DFT+U technique with a correction for strong correlation effects in 4f shell of Gd. Optical properties were measured by ellipsometric technique in wavelength interval of 0.22 – 16 μm. Nature of quantum light absorption is discussed on the base of comparative analysis of experimental and calculated spectra. It is shown that main features of frequency dependencies of the optical conductivity are interpret qualitatively by the calculated density of electronic states.

scholarly journals Influence of Size Effect on the Electronic and Elastic Properties of Graphane Nanoflakes: Quantum Chemical and Empirical Investigations

2015 ◽  
Vol 2015 ◽  
pp. 1-5 ◽  
Author(s):  
A. S. Kolesnikova ◽  
M. M. Slepchenkov ◽  
M. F. Lin ◽  
O. E. Glukhova
Keyword(s):  
Electronic Structure ◽  
Comparative Analysis ◽  
Size Effect ◽  
Ionization Potential ◽  
Quantum Chemical ◽  
Energy Gap ◽  
Tight Binding ◽  
Empirical Method ◽  
Tight Binding Method ◽  
Graphene Nanoflake

By application of empirical method it is found that graphene nanoflake (graphane) saturated by hydrogen is not elastic material. In this case, the modulus of the elastic compression of graphane depends on its size, allowing us to identify the linear parameters of graphane with maximum Young’s modulus for this material. The electronic structure of graphane nanoflakes was calculated by means of the semiempirical tight-binding method. It is found that graphane nanoflakes can be characterized as dielectric. The energy gap of these particles decreases with increasing of the length tending to a certain value. At the same time, the ionization potential of graphane also decreases. A comparative analysis of the calculated values with the same parameters of single-walled nanotubes is performed.

ELECTRONIC STRUCTURE OF AgCd2GaS4

2007 ◽  
Vol 14 (03) ◽  
pp. 403-409 ◽  
Author(s):  
V. V. ATUCHIN ◽  
V. G. KESLER ◽  
O. V. PARASYUK
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Comparative Analysis ◽  
Binding Energy ◽  
Chemical Shift ◽  
Chemical Bonding ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
X Ray ◽  
Core Level Binding Energy

The electronic structure of AgCd 2 GaS 4 crystal has been studied with X-ray photoelectron spectroscopy (XPS). Chemical bonding effects have been observed by comparative analysis of binding energies of element core levels and crystal structure of AgCd 2 GaS 4 and several ternary sulfides. It has been shown for Ga-bearing sulfides that the increase of mean chemical bond length between gallium and sulfur ions is directly related to the decrease of chemical shift of cation core level binding energy.

scholarly journals Electronic Structure of Oxide Interfaces: A Comparative Analysis of GdTiO3/SrTiO3 and LaAlO3/SrTiO3 Interfaces

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Hrishit Banerjee ◽  
Sumilan Banerjee ◽  
Mohit Randeria ◽  
Tanusri Saha-Dasgupta
Keyword(s):  
Electronic Structure ◽  
Comparative Analysis ◽  
Oxide Interfaces
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