scholarly journals Роль кулоновского взаимодействия электронов адсорбата и субстрата: модель поверхностного димера

2019 ◽  
Vol 45 (18) ◽  
pp. 21
Author(s):  
С.Ю. Давыдов ◽  
А.В. Зубов ◽  
А.А. Лебедев
Keyword(s):  
Charge Transfer ◽  
Fermi Level ◽  
Coulomb Interaction ◽  
Short Range ◽  
Substrate Surface ◽  
Metallic Substrate ◽  
Adsorption System ◽  
Level Variation ◽  
Adsorbed Particle ◽  
Short Range Repulsion

Coulomb interaction in adsorption system is reduced to the short-range repulsion of the electrons of adsorbed particle and substrate surface atom which are considered as the surface dimer. It is shown that the account of such an interaction leads to the increase of charge transfer between the dimer’s components and decrease of charge transfer between dimer and metallic substrate due to the Fermi level variation.

scholarly journals Colloidal CdSe nanocrystals are inherently defective

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Tamar Goldzak ◽  
Alexandra R. McIsaac ◽  
Troy Van Voorhis
Keyword(s):  
Charge Transfer ◽  
Energy Spectrum ◽  
Surface Structure ◽  
Short Range ◽  
Surface Defects ◽  
Low Energy ◽  
Lewis Base ◽  
Cdse Nanocrystals ◽  
Photoinduced Charge Transfer ◽  
Photoinduced Charge

AbstractColloidal CdSe nanocrystals (NCs) have shown promise in applications ranging from LED displays to medical imaging. Their unique photophysics depend sensitively on the presence or absence of surface defects. Using simulations, we show that CdSe NCs are inherently defective; even for stoichiometric NCs with perfect ligand passivation and no vacancies or defects, we still observe that the low energy spectrum is dominated by dark, surface-associated excitations, which are more numerous in larger NCs. Surface structure analysis shows that the majority of these states involve holes that are localized on two-coordinate Se atoms. As chalcogenide atoms are not passivated by any Lewis base ligand, varying the ligand should not dramatically change the number of dark states, which we confirm by simulating three passivation schemes. Our results have significant implications for understanding CdSe NC photophysics, and suggest that photochemistry and short-range photoinduced charge transfer should be much more facile than previously anticipated.

scholarly journals Adsorption in Mixtures with Competing Interactions

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4532
Author(s):  
Marek Litniewski ◽  
Alina Ciach
Keyword(s):  
Short Range ◽  
Selective Adsorption ◽  
Similar Amount ◽  
Particle Interactions ◽  
Near Surface ◽  
Gas Density ◽  
Short Range Repulsion ◽  
Adsorbed Layers ◽  
Dynamics Simulations ◽  
Oppositely Charged

A binary mixture of oppositely charged particles with additional short-range attraction between like particles and short-range repulsion between different ones in the neighborhood of a substrate preferentially adsorbing the first component is studied by molecular dynamics simulations. The studied thermodynamic states correspond to an approach to the gas–crystal coexistence. Dependence of the near-surface structure, adsorption and selective adsorption on the strength of the wall–particle interactions and the gas density is determined. We find that alternating layers or bilayers of particles of the two components are formed, but the number of the adsorbed layers, their orientation and the ordered patterns formed inside these layers could be quite different for different substrates and gas density. Different structures are associated with different numbers of adsorbed layers, and for strong attraction the thickness of the adsorbed film can be as large as seven particle diameters. In all cases, similar amount of particles of the two components is adsorbed, because of the long-range attraction between different particles.

On the single-particle-energy spectrum of a Λ particle in nuclear matter

1970 ◽  
Vol 48 (23) ◽  
pp. 2804-2808 ◽  
Author(s):  
K. F. Chong ◽  
Y. Nogami ◽  
E. Satoh
Keyword(s):  
Energy Spectrum ◽  
Nuclear Matter ◽  
Single Particle ◽  
Short Range ◽  
Particle Energy ◽  
Pair Approximation ◽  
Single Particle Energy ◽  
Short Range Repulsion ◽  
Separable Potentials ◽  
Independent Pair

The single-particle-energy spectrum of a Λ particle in nuclear matter is examined in the independent-pair approximation, by assuming nonlocal separable potentials for the ΛN interaction. Effects of short-range repulsion in the ΛN interaction on the Λ binding are also examined in terms of separable potentials of rank two.

scholarly journals Энергетический спектр и оптическое поглощение эндоэдральных комплексов Er-=SUB=-2-=/SUB=-C-=SUB=-2-=/SUB=-@C-=SUB=-90-=/SUB=- на основе изомеров N 21 и N 44

2021 ◽  
Vol 129 (9) ◽  
pp. 1111
Author(s):  
А.И. Мурзашев ◽  
А.П. Жуманазаров ◽  
М.Ю. Кокурин
Keyword(s):  
Experimental Data ◽  
Charge Transfer ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Coulomb Interaction ◽  
Energy Spectra ◽  
Optical Absorption Spectra ◽  
Endohedral Complexes

The article simulates the optical absorption spectra (OAS) of endohedral complexes Er2C2 @ C90 based on isomers No. 44 (C2) No. 21 (C1) of fullerene C90. For this purpose, the energy spectra of the indicated isomers have been calculated. The calculation was carried out within the framework of two models. Within the framework of the first model, which is traditional, only hops of π-electrons from site to site were taken into account (the integral of hopping to the nearest sites B ~ -2.6 eV). Within the framework of the second model, developed in a series of our works [1-5], in addition to hopping from site to site (the integral of hopping to the nearest sites B ~ -1.0 eV), the intrasite Coulomb interaction (ICCI) of π-electrons was also taken into account (the integral of the Coulomb interaction U ~ 7.0 eV). Comparison of the OSS curves obtained by us with the experimental data [5] convincingly indicates that the second model adequately describes the OSS of the endohedral Er2C2 @ C90 complexes based on the investigated isomers. The magnitude of charge transfer from the Er2C2 system to the fullerene shell turned out to be -4e.

scholarly journals Rich p -type-doping phenomena in boron-substituted silicene systems

2020 ◽  
Vol 7 (12) ◽  
pp. 200723
Author(s):  
Hai Duong Pham ◽  
Wu-Pei Su ◽  
Thi Dieu Hien Nguyen ◽  
Ngoc Thanh Thuy Tran ◽  
Ming-Fa Lin
Keyword(s):  
Charge Transfer ◽  
Fermi Level ◽  
Charge Density ◽  
Electronic Properties ◽  
First Principles ◽  
Chemical Environment ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Essential Properties ◽  
P Type

The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2 p z –3 p z and [2s, 2 p x , 2 p y ]–[3s, 3 p x , 3 p y ] bondings, with orthogonal relations, are obtained from the developed theoretical framework. The red-shifted Fermi level and the modified Dirac cones/ π bands/ σ bands are clearly identified under various concentrations and configurations of boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.

PbTiO3/SrTiO3interface: Energy band alignment and its relation to the limits of Fermi level variation

2011 ◽  
Vol 84 (4) ◽  
Author(s):  
Robert Schafranek ◽  
Shunyi Li ◽  
Feng Chen ◽  
Wenbin Wu ◽  
Andreas Klein
Keyword(s):  
Fermi Level ◽  
Energy Band ◽  
Band Alignment ◽  
Level Variation

KINETIC EQUATION FOR A GAS WITH LONG-RANGE ATTRACTION

1967 ◽  
Vol 45 (11) ◽  
pp. 3555-3567 ◽  
Author(s):  
R. A. Elliott ◽  
Luis de Sobrino
Keyword(s):  
Kinetic Equation ◽  
Long Range ◽  
Short Range ◽  
Kinetic Equations ◽  
Perturbation Expansion ◽  
Interparticle Distance ◽  
Range Interaction ◽  
Short Range Repulsion ◽  
Self Consistent Field ◽  
Range Force

A classical gas whose particles interact through a weak long-range attraction and a strong short-range repulsion is studied. The Liouville equation is solved as an infinite-order perturbation expansion. The terms in this series are classified by Prigogine-type diagrams according to their order in the ratio of the range of the interaction to the average interparticle distance. It is shown that, provided the range of the short-range force is much less than the average interparticle distance which, in turn, is much less than the range of the long-range force, the terms can be grouped into two classes. The one class, represented by chain diagrams, constitutes the significant contributions of the short-range interaction; the other, represented by ring diagrams, makes up, apart from a self-consistent field term, the significant contributions from the long-range force. These contributions are summed to yield a kinetic equation. The orders of magnitude of the terms in this equation are compared for various ranges of the parameters of the system. Retaining only the dominant terms then produces a set of eight kinetic equations, each of which is valid for a definite range of the parameters of the system.

scholarly journals Ultra-small MOSFETs: The Importance of the Full Coulomb Interaction on Device Characteristics

VLSI Design ◽  
2001 ◽  
Vol 13 (1-4) ◽  
pp. 75-78 ◽  
Author(s):  
W. J. Gross ◽  
D. Vasileska ◽  
D. K. Ferry
Keyword(s):  
Coulomb Interaction ◽  
Short Range ◽  
Three Dimensional ◽  
Real Space ◽  
Relaxation Processes ◽  
Dimensional Model ◽  
Impurity Effects ◽  
Three Dimensional Model ◽  
Momentum Relaxation ◽  
Energy And Momentum

We discuss a full three-dimensional model of an ultra-small MOSFET, in which the transport is treated by a coupled EMC and molecular dynamics (MD) procedure to treat the Coulomb interaction in real space. The inclusion of the proper Coulomb interaction affects both the energy and momentum relaxation processes, but also has a dramatic effect on the characteristic curves of the device. We find that the short-range e–e and e–i terms, combined with discrete impurity effects, is also needed for accurate measurement of the device threshold voltage.

Dynamic charge transfer through Fermi level equilibration in the p-CuFe2O4/n-NiAl LDH interface towards photocatalytic application

2020 ◽  
Vol 10 (18) ◽  
pp. 6285-6298 ◽  
Author(s):  
Snehaprava Das ◽  
Sulagna Patnaik ◽  
Kulamani Parida
Keyword(s):  
Photocatalytic Activity ◽  
Charge Transfer ◽  
Energy Level ◽  
Fermi Level ◽  
Vacuum Energy ◽  
Electron Hole ◽  
Photocatalytic Application ◽  
Dynamic Charge ◽  
Hole Recombination

The Ni Al LDH–CuFe2O4 p–n heterojunction, through vacuum energy level bending, inhibits electron hole recombination and enhances photocatalytic activity.

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