On the Magic Character of Al6Au-

2007 ◽  
Vol 72 (2) ◽  
pp. 185-196 ◽  
Author(s):  
Michele L. Kimble ◽  
Albert W. Castleman ◽  
Jose U. Reveles ◽  
Shiv N. Khanna
Keyword(s):  
Flow Reactor ◽  
Experimental Studies ◽  
Gold Clusters ◽  
Laser Vaporization ◽  
Theoretical Studies ◽  
Triangular Face ◽  
Stable Species ◽  
The Stability ◽  
Experimental And Theoretical Studies ◽  
Homo Lumo

Joint experimental and theoretical studies have been carried out to identify the stability of aluminum gold clusters. The experimental studies where the AlnAu- clusters are generated via laser vaporization in a flow reactor and subsequently reacted with oxygen indicate that Al6Au- is an exceptionally stable species that is not only resistant to etching by oxygen but also grows in intensity when AlnAu- clusters are exposed to oxygen. Theoretical studies indicate that the six aluminum atoms in Al6Au- form an octahedron and that the Au atom occupies a hollow site above the triangular face of the octahedron. It is shown that it takes much larger energy to remove an Al or a Au atom compared to that for neighboring sizes, and this accounts for its resistance to oxygen. The special stability is rooted in the electronic spectrum that is marked by a large HOMO-LUMO gap of 1.38 eV, and the system is best described as a nearly free electron gas of 20 electrons.

Strong coupling: resonant effects

2017 ◽  
Author(s):  
Alexey V. Kavokin ◽  
Jeremy J. Baumberg ◽  
Guillaume Malpuech ◽  
Fabrice P. Laussy
Keyword(s):  
Strong Coupling ◽  
Experimental Studies ◽  
Strong Coupling Regime ◽  
Theoretical Studies ◽  
Stimulated Scattering ◽  
Quantum Theories ◽  
Pump Probe ◽  
Exciton Polaritons ◽  
Linear Optical Properties ◽  
Experimental And Theoretical Studies

This chapter presents experimental studies performed on planar semiconductor microcavities in the strong-coupling regime. The first section reviews linear experiments performed in the 1990s that evidence the linear optical properties of cavity exciton-polaritons. The chapter is then focused on experimental and theoretical studies of resonantly excited microcavity emission. We mainly describe experimental configuations in which stimulated scattering was observed due to formation of a dynamical condensate of polaritons. Pump-probe and cw experiments are described in addition. Dressing of the polariton dispersion and bistability of the polariton system due to inter-condensate interactions are discussed. The semiclassical and the quantum theories of these effects are presented and their results analysed. The potential for realization of devices is also discussed.

scholarly journals MHD-waves in the geomagnetic tail: A review

10.12737/7168 ◽  
2015 ◽  
Vol 1 (1) ◽  
pp. 4-22 ◽  
Author(s):  
Анатолий Леонович ◽  
Anatoliy Leonovich ◽  
Виталий Мазур ◽  
Vitaliy Mazur ◽  
Даниил Козлов ◽  
...  
Keyword(s):  
Numerical Models ◽  
Experimental Studies ◽  
Low Frequency ◽  
Detailed Comparison ◽  
Mhd Waves ◽  
Theoretical Studies ◽  
Geomagnetic Tail ◽  
Magnetopause Oscillations ◽  
Experimental And Theoretical Studies ◽  
Theoretical Results

This article presents the review of experimental and theoretical studies on ultra-low-frequency MHD oscillations of the geomagnetic tail. We consider the Kelvin–Helmholtz instability at the magnetopause, oscillations with a discrete spectrum in the “magic frequencies” range, the ballooning instability of coupled Alfvén and slow magnetosonic waves, and “flapping” oscillations of the current sheet of the geomagnetic tail. Over the last decade, observations from THEMIS, CLUSTER and Double Star satellites have been of great importance for experimental studies. The use of several spacecraft allows us to study the structure of MHD oscillations with high spatial resolution. Due to this, we can make a detailed comparison between theoretical results and those obtained from multi-spacecraft studies. To make such comparisons in theoretical studies, in turn, we have to use the numerical models closest to the real magnetosphere.

scholarly journals Numerical simulation of the stress-strain state of complex-reinforced elements

2019 ◽  
Vol 13 (2) ◽  
pp. 110-115
Author(s):  
Olena Krantovska ◽  
Mykola Petrov ◽  
Liubov Ksonshkevych ◽  
Matija Orešković ◽  
Sergii Synii ◽  
...  
Keyword(s):  
Numerical Simulation ◽  
Strain State ◽  
Theoretical Calculations ◽  
Experimental Studies ◽  
Theoretical Studies ◽  
Stress Strain ◽  
Narrow Strip ◽  
Stress Strain State ◽  
Graphical Environment ◽  
Experimental And Theoretical Studies

The article describes a developed technique of a numerical simulation of the stress-strain state of complex-reinforced elements, which allows you to create models of double-span continuous. The performed experimental and theoretical studies allowed us to carry out the testing of the developed design model and to justify the reliability of the proposed numerical simulation methodology. The results of the experimental studies were compared with those of the theoretical studies. The theoretical calculus algorithm was developed by using the finite element method. Theoretical calculations were performed by using the mathematical-graphical environment software system LIRA-SOFT and the mathematical and computer program MATLAB. On the basis of the experimental research, the iso-fields of displacements and stresses in the materials of an eccentrically compressed beam with a small bend of the slab were constructed, which collapse behind the inclined narrow strip of concrete and displacements and stresses in the materials of the eccentrically stretched beam, which is destroyed due to the yield of the upper mounting armature.

Intrinsic Defects in GaAs - the Case of El2

1987 ◽  
Vol 104 ◽  
Author(s):  
H. J. Von Bardeleben ◽  
D. Stievemard
Keyword(s):  
Electronic Structure ◽  
Stable Configuration ◽  
Theoretical Studies ◽  
Absorption Bands ◽  
Teller Distortion ◽  
Jahn Teller ◽  
The Stability ◽  
Additional Support ◽  
Jahn Teller Distortion ◽  
Experimental And Theoretical Studies

ABSTRACTThe arsenic antisite-arsenic interstitial pair model for the stable configuration of the EL2 defect in GaAs has stimulated new experimental and theoretical studies, the results of which lead to additional support for this model. Recent theoretical studies, taking into account the effect of a Jahn Teller distortion of the T2 Asi levels have given an insight into the stability and the electronic structure of the defect pair. Further, ODENDOR studies have directly confirmed this model and allowed one to specify the lattice location and the charge state of the Asi ion. The pair structure of this defect implies a reconsideration of the charge states of the EL2 defect, as well as the origin of the optical absorption bands for which transitions on the Asi ion and intracenter bands have also to be considered. The model leads further to a description of the metastable configuration : an arsenic molecule at the gallium vacancy site, the electronic structure of which is calculated. The vacancy related defects, known from electron irradiation studies, are not detected in LEC grown GaAs as native defects.

scholarly journals Experimental and theoretical studies on the photodegradation of 2-ethylhexyl 4-methoxycinnamate in the presence of reactive oxygen and chlorine species

2014 ◽  
Vol 12 (5) ◽  
pp. 612-623 ◽  
Author(s):  
Alicja Gackowska ◽  
Maciej Przybyłek ◽  
Waldemar Studziński ◽  
Jerzy Gaca
Keyword(s):  
Experimental Studies ◽  
Fukui Function ◽  
Mass Spectrometric ◽  
Theoretical Studies ◽  
Reaction Products ◽  
Reactivity Indices ◽  
Mass Spectrometric Detector ◽  
Methoxycinnamic Acid ◽  
Experimental And Theoretical Studies ◽  
Dft And Mp2 Calculations

Abstract2-Ethylhexyl 4-methoxycinnamate (EHMC) is one of the most commonly used sunscreen ingredient. In this study we investigated photodegradation of EHMC in the presence of such common oxidizing and chlorinating systems as H2O2, H2O2/HCl, H2O2/UV, and H2O2/HCl/UV. Reaction products were detected by gas chromatography with a mass spectrometric detector (GC-MS). As a result of experimental studies chloro-substituted 4-methoxycinnamic acid (4-MCA), 4-methoxybenzaldehyde (4-MBA) and 4-methoxyphenol (4-MP) were identified. Experimental studies were enriched with DFT and MP2 calculations. We found that reactions of 4-MCA, 4-MBA and 4-MP with Cl2 and HOCl were in all cases thermodynamically favorable. However, reactivity indices provide a better explanation of the formation of particular chloroorganic compounds. Generally, those isomeric forms of mono- and dichlorinated compounds which exhibits the highest hardness were identified. Nucleophilicity of the chloroorganic compounds precursors were examined by means of the Fukui function.

scholarly journals Data processing method for experimental studies of deformation in a rock sample under uniaxial compression

2019 ◽  
Vol 129 ◽  
pp. 01018
Author(s):  
Andrei Golosov ◽  
Olga Lubimova ◽  
Mikhail Zhevora ◽  
Vladislava Markevich ◽  
Vladimir Siskov
Keyword(s):  
Rock Sample ◽  
Experimental Studies ◽  
Main Element ◽  
Theoretical Studies ◽  
Dynamic Changes ◽  
New Approach ◽  
Rock Samples ◽  
Data Processing Method ◽  
Patterns Of Behavior ◽  
Experimental And Theoretical Studies

As a result of experimental and theoretical studies, the patterns of behavior of rocks in a condition close to destructive are the focal nature of the preparation of macrocracking, which allowed us to include the mesocrack structure of the material, which is the main element in the preparation of macrocracking. Differences in this new approach to mathematical modeling will let adequately describe dissipative mesocrack structures of various hierarchical levels of geodesy, predict dynamic changes, structures and mechanical properties of both rock samples and massif, which also lead to resource-intensive experimental studies. In this paper, with usage of the methods of cluster, factor, and statistical analysis, we set the task of processing the data of experimental studies of the laws of deformation and preparing macro-fracture of rock samples by various methods, including acoustic and deformation observations.

Experimental and Theoretical Studies of Two-Dimensional Fixed-Type Cavities

1975 ◽  
Vol 97 (4) ◽  
pp. 515-521 ◽  
Author(s):  
R. A. Furness ◽  
S. P. Hutton
Keyword(s):  
Potential Flow ◽  
Reasonable Agreement ◽  
Experimental Studies ◽  
Liquid Jet ◽  
Theoretical Studies ◽  
Two Dimensional ◽  
Nozzle Throat ◽  
Jet Behavior ◽  
Fixed Type ◽  
Experimental And Theoretical Studies

Theoretical and experimental studies have been made of the growth and collapse of fixed cavities in a two-dimensional convergent-divergent nozzle. In this particular configuration an important feature was a re-entrant liquid jet which invaded the growing cavity from the downstream end, travelling upstream along the wall and interrupting the cavity when it reached the nozzle throat. A simple two-dimensional unsteady potential flow theory, developed to model the cycle, gave reasonable agreement with cinephotography and predicted the jet behavior. Because vaporization was neglected the theory overestimated the speed of the cycle.

scholarly journals AX2: Type of compounds and an overview of theoretically investigated TiO2

2020 ◽  
Vol 9 (2) ◽  
pp. 79-87
Author(s):  
Dušica Jovanović ◽  
Jelena Zagorac ◽  
Branko Matović ◽  
Aleksandra Zarubica
Keyword(s):  
Band Gap ◽  
Wide Band ◽  
Theoretical Studies ◽  
Chemical Bonds ◽  
Wide Band Gap ◽  
Specific Temperature ◽  
Temperature And Pressure ◽  
The Difference ◽  
The Stability ◽  
Experimental And Theoretical Studies

AX 2-type compounds can be ionic, covalent or molecular types of structure, which depends on the size of atoms and the polarization properties. The materials of such type of the structure have different properties that can find the application in various areas of science and industry. Titanium dioxide, as a material of AX 2-type of the structure is a wide band gap semiconductor that has been widely investigated due to its photocatalytic properties and applicability for various purposes, such as the production of solar cells, decontamination of pollutants, elimination of microorganisms, suppression of cancer cells, etc. Experimental and theoretical studies of this metal oxide can give different data on the stability of individual crystalline modifications and their transitions. This study has presented an overview of theoretically examined TiO 2 modifications and current problems that can be encountered (such as various band gap values obtained by different methods and functionals; the difference between the stability of modifications examined on ab initio level and experimentally; the character of chemical bonds and transitions at the specific temperature and pressure conditions…) and overrun by optimal corrections added in calculations.

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