A Theoretical Study on the Fundamental Chemical Reactions in Titanium Plasma-Enhanced CVD

1997 ◽  
Vol 490 ◽  
Author(s):  
K. Tsuda ◽  
K. Watanabe ◽  
Y. Ohshita ◽  
T. Takada
Keyword(s):  
Theoretical Study ◽  
Reaction Model ◽  
Point Of View ◽  
Experimental Point ◽  
Mo Calculations ◽  
Plasma Enhanced Cvd ◽  
Hartree Fock ◽  
Key Species ◽  
Stabilization Energies ◽  
The Difference

ABSTRACTThe important intermediates in the Ti plasma-enhanced CVD using TiCl4/Ar/H2 are investigated by ab initio molecular orbital (MO) calculations. From the experimental point of view, it is pointed out that'TiCls is a key species for the Ti deposition reaction. So, its reactivity with the Si and SiO2 substrates is estimated theoretically from the stabilization energy. The difference of the stabilization energies of TiCl3 between them, which is 12.3kcal/mol in Hartree-Fock level calculations with using the on-top deposition reaction model, indicates a longer existing time by the factor of 102 on SiO2 than on Si. In addition to these calculations, the stabilization energies on the suicide substrates are also calculated and compared with the results on the Si and Si02 substrates. But other reaction paths may have to be considered because the growth rates of Ti thin films onto between Si and SiO2 don't necessarily coincide with the tendency of calculated results.

A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates

1988 ◽  
Vol 53 (11) ◽  
pp. 2495-2502 ◽  
Author(s):  
Helena Petrusová ◽  
Zdeněk Havlas ◽  
Pavel Hobza ◽  
Rudolf Zahradník
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Basis Set ◽  
Dispersion Energy ◽  
Basis Set Superposition Error ◽  
Van Der Waals Molecules ◽  
Hartree Fock ◽  
Stabilization Energies

Stabilization energies for the title van der Waals molecules were calculated for various mutual orientations of the subsystems. The interaction energy was expressed as a sum of three contributions: the Hartree-Fock interaction energy, the basis set superposition error and the dispersion energy. The potential energy minima represent reasonably good estimates of the structures of the van der Waals molecules.

scholarly journals Theoretical Study of Linear NiCO and CuCO and its Implication to Adsorption

1979 ◽  
Vol 34 (1) ◽  
pp. 114-116
Author(s):  
Hiroyuki Itoh ◽  
A. Barry Kunz
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Ground States ◽  
Mo Calculations ◽  
Orbital Energies ◽  
Bonding Interaction ◽  
Level Shifts ◽  
The Difference

Abstract Ab initio RHF-MO calculations are made for the linear NiCO and CuCO clusters. The ground states of them involve Ni 3d94s1 and Cu 3d104s1 electron configurations, respectively. The orbital energies of the CO 1 π-like levels in both clusters are closely similar to each other. The CO 5σ-like level shifts toward the CO 17r-like level due to the bonding interaction of the 5σ with the metal 4s and 3dZ2. The results are discussed in relation to the difference of the 3d-level positions and the similarity of 4s levels of Ni and Cu. For NiCO both the 4s and 3d orbitals contribute to the metal-CO binding while for CuCO only the 4 s orbital contributes to it. The present results are in agreement with the UPS experiments on adsorption.

scholarly journals Ferromagnetic transition in Au- based Approximants

2014 ◽  
Vol 70 (a1) ◽  
pp. C90-C90
Author(s):  
Takanobu Hiroto ◽  
Kazuyasu Tokiwa ◽  
Taku Sato ◽  
Ryuji Tamura
Keyword(s):  
Magnetic Phase ◽  
Point Of View ◽  
Magnetic Phase Transitions ◽  
Experimental Point ◽  
Ferromagnetic Transition ◽  
Antiferromagnetic Phase ◽  
Space Filling ◽  
Icosahedral Cluster ◽  
The Difference ◽  
Related Compounds

The structure of Tsai-type magnetic quasicrystals and its related compounds (called approximants) are characterized by the space-filling of an icosahedral cluster which has a rare-earth icosahedron [1]. From an experimental point of view, such compounds have been known to show the spin glass like behavior without exception [2]. However, the discovery of the antiferromagnetic phase transition in the Cd-Tb approximant [3] gives a counterexample to this trend. Moreover, ferromagnetic transitions were observed in the Au-based approximant recently. In this paper, magnetic phase transitions in Au-Si-R (R= Gd ,Tb, Dy and Ho) approximants are discussed. In all the systems, the temperature dependence of magnetization show ferromagnetic transition at Tc. On the other hand, the magnetization curves below Tc are different between Gd-compound and non-Gd compounds. The difference in the magnetization may be attributed to the existence of the CEF effect in the non-Gd compounds which have non-zero orbital angular momentum.

scholarly journals Experimental and theoretical study of the reactivity of a series of epoxides with chlorine atoms at 298 K

2021 ◽  
Vol 23 (9) ◽  
pp. 5176-5186
Author(s):  
Carmen M. Tovar ◽  
Alexander Haack ◽  
Ian Barnes ◽  
Iustinian Gabriel Bejan ◽  
Peter Wiesen
Keyword(s):  
Reaction Mechanisms ◽  
Theoretical Study ◽  
Chemical Properties ◽  
Point Of View ◽  
Experimental Point ◽  
Chlorine Atoms ◽  
Geometrical Characteristics

Many aspects of the chemical properties of epoxides have been studied so far. However, the geometrical characteristics of this kind of compound could have some implications on the reactivity trends and elucidation of reaction mechanisms. This is a proposal from a theoretical and experimental point of view.

scholarly journals Artificial Photosynthesis: Is Computation Ready for the Challenge Ahead?

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 299
Author(s):  
Silvio Osella
Keyword(s):  
Self Assembly ◽  
Artificial Photosynthesis ◽  
Light Harvesting ◽  
Point Of View ◽  
Experimental Point ◽  
Redox Active ◽  
Surface Assembly ◽  
Recent Developments ◽  
The Difference ◽  
Artificial Photosynthetic

A tremendous effort is currently devoted to the generation of novel hybrid materials with enhanced electronic properties for the creation of artificial photosynthetic systems. This compelling and challenging problem is well-defined from an experimental point of view, as the design of such materials relies on combining organic materials or metals with biological systems like light harvesting and redox-active proteins. Such hybrid systems can be used, e.g., as bio-sensors, bio-fuel cells, biohybrid photoelectrochemical cells, and nanostructured photoelectronic devices. Despite these efforts, the main bottleneck is the formation of efficient interfaces between the biological and the organic/metal counterparts for efficient electron transfer (ET). It is within this aspect that computation can make the difference and improve the current understanding of the mechanisms underneath the interface formation and the charge transfer efficiency. Yet, the systems considered (i.e., light harvesting protein, self-assembly monolayer and surface assembly) are more and more complex, reaching (and often passing) the limit of current computation power. In this review, recent developments in computational methods for studying complex interfaces for artificial photosynthesis will be provided and selected cases discussed, to assess the inherent ability of computation to leave a mark in this field of research.

scholarly journals Interpreting Between the Concept of Customary Law Community And the Concept of Indigenous People (A Theoretical Study)

2019 ◽  
Vol 3 (1) ◽  
pp. 49-61
Author(s):  
Kadir Katjong
Keyword(s):  
Everyday Life ◽  
Indigenous People ◽  
Indigenous Peoples ◽  
Theoretical Study ◽  
Scientific Field ◽  
Point Of View ◽  
Customary Law ◽  
Legal Research ◽  
Academic World ◽  
The Difference

The concept/term often used in the community and in the academic world is the concepts/terms of customary law community and indigenous people. In its development, there are those who equate the two concepts, and those that distinguish them according to their point of view. Therefore, the problems that arise in our society in everyday life are the difficulty to distinguish or interpret between the two concepts, namely: what the concept of indigenous people and the concept of indigenous peoples are, and how the background of the differences between the two concepts is. The method used in reviewing the problem above was normative legal research, by studying various literature/materials, both primary, secondary and tertiary legal materials. The concept of the customary law community and the concept of indigenous peoples are used in the same sense because the subjects are the same, even though theoretically and academically the concepts are different. The difference between these two concepts/terms is due to the emergence of historically different backgrounds, such as in aspect of language, users (people, scholar, entity or scientific field, all of which use the terms to give identity to certain group of people (as subject) in a certain area).

Pleasure as a Sign of Efficacy of Mental Activity

1997 ◽  
Vol 2 (3) ◽  
pp. 226-234 ◽  
Author(s):  
Michel Cabanac ◽  
Chantal Pouliot ◽  
James Everett
Keyword(s):  
Evolutionary Psychology ◽  
Magnitude Estimation ◽  
Mental Activity ◽  
Point Of View ◽  
Macintosh Computer ◽  
Science Students ◽  
Cognitive Efficiency ◽  
Sensory Pleasure ◽  
The Difference ◽  
Mental Tasks

Previous work has shown that sensory pleasure is both the motor and the sign of optimal behaviors aimed at physiological ends. From an evolutionary psychology point of view it may be postulated that mental pleasure evolved from sensory pleasure. Accordingly, the present work tested empirically the hypothesis that pleasure signals efficacious mental activity. In Experiment 1, ten subjects played video-golf on a Macintosh computer. After each hole they were invited to rate their pleasure or displeasure on a magnitude estimation scale. Their ratings of pleasure correlated negatively with the difference par minus performance, i.e., the better the performance the greater the pleasure reported. In Experiments 2 and 3, the pleasure of reading poems was correlated with comprehension, both rated by two groups of subjects, science students and arts students. In the majority of science students pleasure was significantly correlated with comprehension. Only one arts student showed this relationship; this result suggests that the proposed relationship between pleasure and cognitive efficiency is not tautological. Globally, the results support the hypothesis that pleasure is aroused by the same mechanisms, and follows the same laws, in physiological and cognitive mental tasks and also leads to the optimization of performance.

High-Tc superconductors from the experimental point of view

1988 ◽  
Vol 156 (9) ◽  
pp. 117-135 ◽  
Author(s):  
L.P. Gor'kov ◽  
N.B. Kopnin
Keyword(s):  
Point Of View ◽  
Experimental Point

COMBINATORIAL POLYNOMIALLY COMPUTABLE CHARACTERISTICS OF SUBSTITUTIONS AND THEIR PROPERTIES

2020 ◽  
Vol 7 (2) ◽  
pp. 34-41
Author(s):  
VLADIMIR NIKONOV ◽  
◽  
ANTON ZOBOV ◽  
Keyword(s):  
Mathematical Expectation ◽  
Point Of View ◽  
Small Range ◽  
Computational Point ◽  
Wide Range ◽  
Bijective Function ◽  
The Difference ◽  
Element Base ◽  
Selection Of

The construction and selection of a suitable bijective function, that is, substitution, is now becoming an important applied task, particularly for building block encryption systems. Many articles have suggested using different approaches to determining the quality of substitution, but most of them are highly computationally complex. The solution of this problem will significantly expand the range of methods for constructing and analyzing scheme in information protection systems. The purpose of research is to find easily measurable characteristics of substitutions, allowing to evaluate their quality, and also measures of the proximity of a particular substitutions to a random one, or its distance from it. For this purpose, several characteristics were proposed in this work: difference and polynomial, and their mathematical expectation was found, as well as variance for the difference characteristic. This allows us to make a conclusion about its quality by comparing the result of calculating the characteristic for a particular substitution with the calculated mathematical expectation. From a computational point of view, the thesises of the article are of exceptional interest due to the simplicity of the algorithm for quantifying the quality of bijective function substitutions. By its nature, the operation of calculating the difference characteristic carries out a simple summation of integer terms in a fixed and small range. Such an operation, both in the modern and in the prospective element base, is embedded in the logic of a wide range of functional elements, especially when implementing computational actions in the optical range, or on other carriers related to the field of nanotechnology.

TO THE PROBLEMS OF COMBATING CORRUPTION IN MODERN RUSSIA AND INTERNATIONAL COOPERATION IN THE FIELD OF ANTI-CORRUPTION

2020 ◽  
Author(s):  
Angela Dranishnikova
Keyword(s):  
Large Scale ◽  
The State ◽  
Point Of View ◽  
Modern Life ◽  
Existing Problems ◽  
Moral Point ◽  
Material Goods ◽  
The Russian Federation ◽  
The Difference ◽  
The Government

In the article, the author reflects the existing problems of the fight against corruption in the Russian Federation. He focuses on the opacity of the work of state bodies, leading to an increase in bribery and corruption. The topic we have chosen is socially exciting in our days, since its significance is growing on a large scale at all levels of the investigated aspect of our modern life. Democratic institutions are being jeopardized, the difference in the position of social strata of society in society’s access to material goods is growing, and the state of society is suffering from the moral point of view, citizens are losing confidence in the government, and in the top officials of the state.

Sign in / Sign up

Export Citation Format

Share Document