Electronic Properties of Chlorine, Methyl, and Chloromethyl as Substituents to the Ethylene Group—Viewed from the Core of Carbon

C&#233;line TOUBIN2 and Andr&#233; Severo Pereira GOMES 32,3 Laboratoire de Physique des Lasers, des atomes et des Mol&#233;cules, Universit&#233; de Lille, Cit&#233; Scientifique, 59655 Villeneuve d&#8217;Ascq Cedex, FranceE-mail : [email protected]2 ; [email protected]3Ice plays an essential role as a catalyst for reactions between atmospheric trace gases. The uptake of trace gases to ice has been proposed to have a major impact on geochemical cycles, human health, and ozone depletion in the stratosphere [1]. X-ray photoelectron spectroscopy (XPS) [2], serves as a powerful technique to characterize the elemental composition of such interacting species due to its surface sensitivity. Given the existence of complex physico-chemical processes such as adsorption, desorption, and migration within ice matrix, it is important to establish a theoretical framework to determine the electronic properties of these species under different conditions such as temperature and concentration. The focus of this work is to construct an embedding methodology employing Density Functional (DFT) and Wave Function Theory (WFT) to model and interpret photoelectron spectra of adsorbed halogenated species on ice surfaces at the core level with the highest accuracy possible.&#160;We make use of an embedding approach utilizing full quantum mechanics to divide the system into subunits that will be treated at different levels of theory [3].The goal is to determine core electron binding energies and the associated chemical shifts for the adsorbed halogenated species such as molecular HCl and the dissociated form Cl- at the surface and within the uppermost bulk layer of the ice respectively [4]. The core energy shifts are compared to the data derived from the XPS spectra [4].We show that the use of a fully quantum mechanical embedding method, to treat solute-solvent systems is computationally efficient, yet accurate enough to determine the electronic properties of the solute system (halide ion) as well as the long-range effects of the solvent environment (ice).We acknowledge support by the French government through the Program &#8220;Investissement d'avenir&#8221; through the Labex CaPPA (contract ANR-11-LABX-0005-01) and I-SITE ULNE project OVERSEE (contract ANR-16-IDEX-0004), CPER CLIMIBIO (European Regional Development Fund, Hauts de France council, French Ministry of Higher Education and Research) and French national supercomputing facilities (grants DARI x2016081859 and A0050801859).&#160;

Probing the chemical and electronic properties of the core–shell architecture of transition metal trisulfide nanoribbons

Nanoscale ◽

10.1039/c1nr11522g ◽

2012 ◽

Vol 4 (2) ◽

pp. 607-612 ◽

Cited By ~ 2

Author(s):

M. O. King ◽

M. Popland ◽

S. J. Denholme ◽

D. H. Gregory ◽

D. A. MacLaren ◽

...

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

Core Shell ◽

The Core

Notable differences between oxidized diruthenium complexes bridged by four isomeric diethynyl benzodithiophene ligands

Dalton Transactions ◽

10.1039/c6dt00109b ◽

2016 ◽

Vol 45 (15) ◽

pp. 6503-6516 ◽

Cited By ~ 15

Author(s):

Ya-Ping Ou ◽

Jing Zhang ◽

Fuxing Zhang ◽

Daizhi Kuang ◽

František Hartl ◽

...

Keyword(s):

Electronic Properties ◽

Strong Impact ◽

The Core ◽

The Stability

Isomeric benzodithiophenes in the core of a diethynyl bridge have a strong impact on the stability and electronic properties of oxidized diruthenium complexes.

Surface and Core Electronic Structure of Oxidized Silicon Nanocrystals

Journal of Nanomaterials ◽

10.1155/2010/952172 ◽

2010 ◽

Vol 2010 ◽

pp. 1-6 ◽

Cited By ~ 6

Author(s):

Noor A. Nama ◽

Mudar A. Abdulsattar ◽

Ahmed M. Abdul-Lettif

Keyword(s):

Electronic Properties ◽

Lattice Constant ◽

Silicon Nanocrystals ◽

Energy Gap ◽

Surface Part ◽

Hartree Fock ◽

The Core ◽

Conduction Bands ◽

Quantum Confinement Effects ◽

Core Part

Ab initio restricted Hartree-Fock method within the framework of large unit cell formalism is used to simulate silicon nanocrystals between 216 and 1000 atoms (1.6–2.65 nm in diameter) that include Bravais and primitive cell multiples. The investigated properties include core and oxidized surface properties. Results revealed that electronic properties converge to some limit as the size of the nanocrystal increases. Increasing the size of the core of a nanocrystal resulted in an increase of the energy gap, valence band width, and cohesive energy. The lattice constant of the core and oxidized surface parts shows a decreasing trend as the nanocrystal increases in a size that converges to 5.28 Ǻ in a good agreement with the experiment. Surface and core convergence to the same lattice constant reflects good adherence of oxide layer at the surface. The core density of states shows highly degenerate states that split at the oxygenated (001)-(1×1) surface due to symmetry breaking. The nanocrystal surface shows smaller gap and higher valence and conduction bands when compared to the core part, due to oxygen surface atoms and reduced structural symmetry. The smaller surface energy gap shows that energy gap of the nanocrystal is controlled by the surface part. Unlike the core part, the surface part shows a descending energy gap that proves its obedience to quantum confinement effects. Nanocrystal geometry proved to have some influence on all electronic properties including the energy gap.

Effect of fluorine substitution in organoboron electron acceptors for photovoltaic application

Organic Chemistry Frontiers ◽

10.1039/c9qo00286c ◽

2019 ◽

Vol 6 (12) ◽

pp. 1996-2003 ◽

Cited By ~ 4

Author(s):

Fangbin Liu ◽

Jun Liu ◽

Lixiang Wang

Keyword(s):

Electronic Properties ◽

Electron Acceptors ◽

Fluorine Substitution ◽

Interesting Effect ◽

The Core ◽

Photovoltaic Application

Fluorine substitution at the core unit or the endcapping groups has an interesting effect on the opto-electronic properties and device behaviors of organoboron electron acceptors.

Propriedades eletrônicas de semicondutores, uma pequena introdução

Ciência e Natura ◽

10.5902/2179460x26311 ◽

1992 ◽

Vol 14 (14) ◽

pp. 15

Author(s):

Paulo Sérgio Guimarães

Keyword(s):

Electronic Properties ◽

Semiconductor Materials ◽

Science Students ◽

The Core ◽

Related Science ◽

The Subject ◽

Selection Of

The aim of this text is to present a review of the electronic properties of semiconductor materials devoted mainly to undergraduate physics and related science students interested in contact the microscopic aspects that determine these properties. It will be offered a selection of topics covering most of the core of the subject.

The Study of a Structural and Electronic Properties of Two-Dimensional Flat Layer Arsenene Using Planewaves Density Functional Calculation

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.307.45 ◽

2020 ◽

Vol 307 ◽

pp. 45-50

Author(s):

Ahmad Nazrul Rosli ◽

Muhammad Mus'ab Anas ◽

Halimatus Saadiah

Keyword(s):

Electronic Properties ◽

Electron Density ◽

Density Functional ◽

Single Layer ◽

Electronic Band ◽

Total Electron ◽

2D Material ◽

The Core ◽

Flat Layer ◽

Structural And Electronic Properties

We explore the structural and electronic properties of a single layer arsenene using the state of art, first principle approach from density functional theory (DFT). All the calculation was conducted using an open source DFT code, adopted the planewaves (PWs) method by Quantum Espresso (QE). The calculation utilized an exchange correlation potential of electron parametrized by Perdew-Burke-Ernzerhof (PBE) under generalized gradient approximation (GGA) functional scheme. Meanwhile, the pseudopotential assigned for the core electron is the projector typed augmented-wave with the core potential correction, generated using "atomic" code. All those parameters resulted an optimized structure of the honeycomb arsenene with lattice constant of 4.4971 Ǻ. The arsenene layer occupy a bond length value of 2.5964 Ǻ as measured between its neighbouring bonded atoms. From an optimized structure, we explore its electronic bandstructure plotted from 3 highly symmetries point for 2-dimensional (2D) material known as ‘’, ‘’ and ‘’ with 3 electron pathways. The total number of bands considered in bandstruture plotting is 10, where 5 bands will consider as valance bands while another 5 is conduction bands. The bandstructure shows that a single layer flat arsenene exhibits the characteristics of a conductor due to the overlapping of band near to Fermi level. Dirac cone were also noticed near to the Fermi energy level of the bandstructure. Lastly, we study the total electron density for the whole structure to reveal its bonding characteristics. The contour plot of electron densities between two bounded atoms displayed a pure covalent bond characteristic. The findings of this work is expected to contribute to the key of the electronic devices development, optoelectronics, and sensor devices based on 2D material technology.Keywords: flat layer arsenene, density of state, electron density, electronic band structure

What face familiarity feelings say about the lateralization of specific entities within the core system

Behavioral and Brain Sciences ◽

10.1017/s0140525x19001778 ◽

2019 ◽

Vol 42 ◽

Author(s):

Guido Gainotti

Keyword(s):

Temporal Lobe ◽

Memory System ◽

Core System ◽

The Core ◽

Memory Traces ◽

Specific Memory ◽

Target Article ◽

Temporal Structures ◽

The Right

Abstract The target article carefully describes the memory system, centered on the temporal lobe that builds specific memory traces. It does not, however, mention the laterality effects that exist within this system. This commentary briefly surveys evidence showing that clear asymmetries exist within the temporal lobe structures subserving the core system and that the right temporal structures mainly underpin face familiarity feelings.

A scanning electron microscopic study on dissolving process of cholesterol gallstones by chenodeoxycholic acid (CDCA)

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100083485 ◽

1978 ◽

Vol 36 (2) ◽

pp. 522-523

Author(s):

T. Kanetaka ◽

M. Cho ◽

S. Kawamura ◽

T. Sado ◽

K. Hara

Keyword(s):

Electron Microscope ◽

Chenodeoxycholic Acid ◽

Outer Surface ◽

Electron Microscopic ◽

Cholesterol Gallstones ◽

The Core ◽

Scanning Electron Microscopic Study ◽

Scanning Electron Microscopic ◽

Acceleration Voltage ◽

Scanning Electron

The authors have investigated the dissolution process of human cholesterol gallstones using a scanning electron microscope(SEM). This study was carried out by comparing control gallstones incubated in beagle bile with gallstones obtained from patients who were treated with chenodeoxycholic acid(CDCA).The cholesterol gallstones for this study were obtained from 14 patients. Three control patients were treated without CDCA and eleven patients were treated with CDCA 300-600 mg/day for periods ranging from four to twenty five months. It was confirmed through chemical analysis that these gallstones contained more than 80% cholesterol in both the outer surface and the core.The specimen were obtained from the outer surface and the core of the gallstones. Each specimen was attached to alminum sheet and coated with carbon to 100Å thickness. The SEM observation was made by Hitachi S-550 with 20 kV acceleration voltage and with 60-20, 000X magnification.

The Structure and Development of Microbodies in the Fat Body and other Tissues of an Insect (Calpodes Ethlius)

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s042482010006773x ◽

1970 ◽

Vol 28 ◽

pp. 148-149

Author(s):

M. Locke ◽

J. T. McMahon

Keyword(s):

Electron Microscopy ◽

Liquid Crystals ◽

Fat Body ◽

Competitive Inhibitor ◽

Dense Core ◽

Urate Oxidase ◽

Blood Proteins ◽

Free Base ◽

The Core ◽

The Matrix

The fat body of insects has always been compared functionally to the liver of vertebrates. Both synthesize and store glycogen and lipid and are concerned with the formation of blood proteins. The comparison becomes even more apt with the discovery of microbodies and the localization of urate oxidase and catalase in insect fat body.The microbodies are oval to spherical bodies about 1μ across with a depression and dense core on one side. The core is made of coiled tubules together with dense material close to the depressed membrane. The tubules may appear loose or densely packed but always intertwined like liquid crystals, never straight as in solid crystals (Fig. 1). When fat body is reacted with diaminobenzidine free base and H2O2 at pH 9.0 to determine the distribution of catalase, electron microscopy shows the enzyme in the matrix of the microbodies (Fig. 2). The reaction is abolished by 3-amino-1, 2, 4-triazole, a competitive inhibitor of catalase. The fat body is the only tissue which consistantly reacts positively for urate oxidase. The reaction product is sharply localized in granules of about the same size and distribution as the microbodies. The reaction is inhibited by 2, 6, 8-trichloropurine, a competitive inhibitor of urate oxidase.