Chemical and electronic structures of cobalt oxynitride films deposited by NH3vs. N2 plasma: theory vs. experiment

2020 ◽  
Vol 22 (42) ◽  
pp. 24640-24648
Author(s):  
Adaeze Osonkie ◽  
Veronica Lee ◽  
Adeola Oyelade ◽  
Maximillian Mrozek-McCourt ◽  
Precious Chukwunenye ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Chemical Structures ◽  
Plasma Theory ◽  
N2 Plasma

The chemical structures of Co oxynitrides – in particular, interactions among N and O atoms bonded to the same cobalt – are of great importance for an array of catalytic and materials applications.

scholarly journals Electronic Transitions of Molecules: Vibrating Lewis Structures

2019 ◽  
Author(s):  
Yu Liu ◽  
Phil Kilby ◽  
Terry J. Frankcombe ◽  
Timothy Schmidt
Keyword(s):  
Electronic Structures ◽  
Dimensional Space ◽  
Electronic Transitions ◽  
Electronic Excitations ◽  
Permutation Symmetry ◽  
Chemical Structures ◽  
Lone Pairs ◽  
Out Of Plane ◽  
Lewis Structures ◽  
Electron Wavefunction

In this work we demonstrate a simple and intuitive description of electronic resonances in terms of localized electron vibrations. By partitioning the 3N-dimensional space of a many-electron wavefunction into hyper-regions related by permutation symmetry, chemical structures naturally result which correspond closely to Lewis structures, with identifiable single and double bonds, and lone pairs. Here we demonstrate how this picture of electronic structure develops upon the admixture of electronic wavefunctions, in the spirit of coherent electronic transitions. We show that pi-pi* transitions correspond to double-bonding electrons oscillating along the bond axis, and n-pi* transitions reveal lone-pairs vibrating out of plane. In butadiene and hexatriene, the double-bond oscillations combine with in- and out-of-phase combinations, revealing the correspondence between electronic transitions, molecular normal mode vibrations, and molecular plasmonics. This analysis allows electronic excitations to be described by building upon ground state electronic structures, without the need for molecular orbitals.

scholarly journals Quantitative Criterion for AIEgens

2020 ◽  
Author(s):  
Junyi Gong ◽  
Jacky W. Y. Lam ◽  
Ben Zhong Tang
Keyword(s):  
Electronic Structures ◽  
Quantitative Criterion ◽  
Chemical Structures ◽  
Emission Behavior

We defined two novel descriptors to demonstrate the flexibility<br>of both chemical and electronic structures of organic<br>fluorescence compounds upon excitation. Classification<br>algorithms were introduced to predict the aggregationinduced<br>emission behavior from the chemical structures<br>based on the new descriptors. A dataset was built to train<br>the classifier, which is optimized to 87.3% accuracy finally.

scholarly journals Electronic Transitions of Molecules: Vibrating Lewis Structures

2019 ◽  
Author(s):  
Yu Liu ◽  
Phil Kilby ◽  
Terry J. Frankcombe ◽  
Timothy Schmidt
Keyword(s):  
Electronic Structures ◽  
Dimensional Space ◽  
Electronic Transitions ◽  
Electronic Excitations ◽  
Permutation Symmetry ◽  
Chemical Structures ◽  
Lone Pairs ◽  
Out Of Plane ◽  
Lewis Structures ◽  
Electron Wavefunction

In this work we demonstrate a simple and intuitive description of electronic resonances in terms of localized electron vibrations. By partitioning the 3N-dimensional space of a many-electron wavefunction into hyper-regions related by permutation symmetry, chemical structures naturally result which correspond closely to Lewis structures, with identifiable single and double bonds, and lone pairs. Here we demonstrate how this picture of electronic structure develops upon the admixture of electronic wavefunctions, in the spirit of coherent electronic transitions. We show that pi-pi* transitions correspond to double-bonding electrons oscillating along the bond axis, and n-pi* transitions reveal lone-pairs vibrating out of plane. In butadiene and hexatriene, the double-bond oscillations combine with in- and out-of-phase combinations, revealing the correspondence between electronic transitions, molecular normal mode vibrations, and molecular plasmonics. This analysis allows electronic excitations to be described by building upon ground state electronic structures, without the need for molecular orbitals.

scholarly journals Quantitative Criterion for AIEgens

2020 ◽  
Author(s):  
Junyi Gong ◽  
Jacky W. Y. Lam ◽  
Ben Zhong Tang
Keyword(s):  
Electronic Structures ◽  
Quantitative Criterion ◽  
Chemical Structures ◽  
Emission Behavior

We defined two novel descriptors to demonstrate the flexibility<br>of both chemical and electronic structures of organic<br>fluorescence compounds upon excitation. Classification<br>algorithms were introduced to predict the aggregationinduced<br>emission behavior from the chemical structures<br>based on the new descriptors. A dataset was built to train<br>the classifier, which is optimized to 87.3% accuracy finally.

The Nature of Oxide Surfaces: Topographic and Electronic Structure

1993 ◽  
Vol 51 ◽  
pp. 966-967
Author(s):  
Dawn A. Bonnell ◽  
Yong Liang
Keyword(s):  
Transition Metal Oxides ◽  
Electronic Structures ◽  
Recent Progress ◽  
Spatial Localization ◽  
Level Of Detail ◽  
Scanning Tunneling ◽  
Oxide Surfaces ◽  
Tunneling Microscopy ◽  
Considerable Effort ◽  
Complete Understanding

Recent progress in the application of scanning tunneling microscopy (STM) and tunneling spectroscopy (STS) to oxide surfaces has allowed issues of image formation mechanism and spatial resolution limitations to be addressed. As the STM analyses of oxide surfaces continues, it is becoming clear that the geometric and electronic structures of these surfaces are intrinsically complex. Since STM requires conductivity, the oxides in question are transition metal oxides that accommodate aliovalent dopants or nonstoichiometry to produce mobile carriers. To date, considerable effort has been directed toward probing the structures and reactivities of ZnO polar and nonpolar surfaces, TiO2 (110) and (001) surfaces and the SrTiO3 (001) surface, with a view towards integrating these results with the vast amount of previous surface analysis (LEED and photoemission) to build a more complete understanding of these surfaces. However, the spatial localization of the STM/STS provides a level of detail that leads to conclusions somewhat different from those made earlier.

Chemical structure of diamond-like carbon thin films

1990 ◽  
Vol 48 (4) ◽  
pp. 710-711
Author(s):  
N.-H. Cho ◽  
K.M. Krishnan ◽  
D.B. Bogy
Keyword(s):  
Electrical Resistivity ◽  
Chemical Structure ◽  
Diamond Like Carbon ◽  
Chemical Structures ◽  
Sputtering Power ◽  
Data Aquisition ◽  
Equilibrium Phases ◽  
Electron Energy Loss ◽  
Power Densities ◽  
Preparation Techniques

Diamond-like carbon (DLC) films have attracted much attention due to their useful properties and applications. These properties are quite variable depending on film preparation techniques and conditions, DLC is a metastable state formed from highly non-equilibrium phases during the condensation of ionized particles. The nature of the films is therefore strongly dependent on their particular chemical structures. In this study, electron energy loss spectroscopy (EELS) was used to investigate how the chemical bonding configurations of DLC films vary as a function of sputtering power densities. The electrical resistivity of the films was determined, and related to their chemical structure.DLC films with a thickness of about 300Å were prepared at 0.1, 1.1, 2.1, and 10.0 watts/cm2, respectively, on NaCl substrates by d.c. magnetron sputtering. EEL spectra were obtained from diamond, graphite, and the films using a JEOL 200 CX electron microscope operating at 200 kV. A Gatan parallel EEL spectrometer and a Kevex data aquisition system were used to analyze the energy distribution of transmitted electrons. The electrical resistivity of the films was measured by the four point probe method.

Chemical Structures and their Properties of Wood Components

2013 ◽  
Vol 67 (10) ◽  
pp. 1131-1136
Author(s):  
Toshiyuki Takano
Keyword(s):  
Chemical Structures

Unzipping Natural Products: Improved Natural Product Structure Predictions by Ensemble Modeling and Fingerprint Matching

2018 ◽  
Author(s):  
William A. Shirley ◽  
Brian P. Kelley ◽  
Yohann Potier ◽  
John H. Koschwanez ◽  
Robert Bruccoleri ◽  
...  
Keyword(s):  
Natural Products ◽  
Open Source ◽  
Natural Product ◽  
Gene Cluster ◽  
Public Domain ◽  
Product Structure ◽  
Fingerprint Matching ◽  
Ensemble Modeling ◽  
Chemical Structures ◽  
Source Gene

This pre-print explores ensemble modeling of natural product targets to match chemical structures to precursors found in large open-source gene cluster repository antiSMASH. Commentary on method, effectiveness, and limitations are enclosed. All structures are public domain molecules and have been reviewed for release.

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