scholarly journals Модификация атомной и электронной структур палладия в результате растворения водорода

2021 ◽  
Vol 63 (8) ◽  
pp. 1015
Author(s):  
Л.Ю. Немирович-Данченко ◽  
О.В. Лопатина ◽  
Л.А. Святкин ◽  
И.П. Чернов
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Hydrogen Concentration ◽  
First Principle ◽  
Hydrogen Dissolution

The results of a first-principle study of the features of changes in the atomic and electron structures of palladium as a result of hydrogen dissolution are presented. It is shown that the binding energy of hydrogen in palladium behaves irregularly: with an increase in the hydrogen concentration x = H/Pd up to 0.75, it increases and then decreases, taking negative values at hydrogen concentrations x over 1.5. It was found that, as a result of the dissolution of hydrogen in palladium, charge transfer is observed from Pd atoms to H atoms. The magnitude of this charge transfer increases as palladium becomes saturated by hydrogen.

The Binding Energy of Charge-Transfer Excitons Localized at Polymeric Semiconductor Heterojunctions

2011 ◽  
Vol 115 (14) ◽  
pp. 7114-7119 ◽  
Author(s):  
Simon Gélinas ◽  
Olivier Paré-Labrosse ◽  
Colin-Nadeau Brosseau ◽  
Sebastian Albert-Seifried ◽  
Christopher R. McNeill ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Polymeric Semiconductor ◽  
Semiconductor Heterojunctions ◽  
Charge Transfer Excitons

Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation

2012 ◽  
Vol 602-604 ◽  
pp. 870-873 ◽  
Author(s):  
Wei Zhao ◽  
Qing Yuan Meng
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Comparative Study ◽  
First Principles ◽  
First Principles Calculation ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Graphene Surface ◽  
Doped Graphene ◽  
Adsorption Of Methane

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4molecules in future applications.

A FIRST PRINCIPLE ANALYSIS ON THE STRUCTURAL AND PHOTO-INDUCED CHARGE TRANSFER IN RUTHENIUM COMPLEXES OF HEXAAZATRIPHENYLENE

2012 ◽  
Vol 11 (04) ◽  
pp. 895-905 ◽  
Author(s):  
SHA-SHA LIU ◽  
XIAO-XIA LIU ◽  
KANG QIU ◽  
PENG SONG
Keyword(s):  
Charge Transfer ◽  
Quantum Chemical ◽  
Absorption Maximum ◽  
Frontier Molecular Orbital ◽  
First Principle ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Difference Density ◽  
Charge Difference Density ◽  
Induced Charge

Three complexes [ Ru ( CN )4( HAT )]2-( HAT = hexaazatriphenylene ;[ Ru 1]2-), [{ Ru ( CN )4}2 (μ2- HAT )]4-([ Ru 2]4-) and [{ Ru ( CN )4}3(μ3- HAT )]6-([ Ru 3]6-) for supramolecular assemblies are investigated by quantum-chemical calculations. Due to symmetry of complexes, the energy level differences are 2.014 eV and 2.019 eV for [ Ru 2]4- and [ Ru 3]6- complex, which are about 0.4 eV larger than that for [ Ru 1]2- complex. The absorption maximum for [ Ru 1]2- complex in water is at 375.8 nm. Coordination of the second and third Ru(II) center to produce [ Ru 2]4- and [ Ru 3]6- result in a red-shift of this strongest absorption to 453.4 nm and 468.1 nm, respectively. Absorption maximum of three complexes belong to MLCT transitions, which are revealed by frontier molecular orbital theory and charge difference density method.

scholarly journals The investigation of 2D monolayers as potential chelation agents in Alzheimer’s disease

2019 ◽  
Author(s):  
Neha Pavuluru ◽  
Xuan Luo
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Charge Transfer ◽  
Binding Energy ◽  
Amyloid Beta ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Amyloid Beta Protein ◽  
Functional Theory

In this study, we conducted Density Functional Theory calculations comparing the binding energy of the copper- Amyloid-beta complex to the binding energies of potential chelation materials. We used the first-coordination sphere of the truncated high-pH Amyloid-beta protein subject to computational limits. Binding energy and charge transfer calculations were evaluated for copper’s interaction with potential chelators: monolayer boron nitride, monolayer molybdenum disulfide, and monolayer silicene. Silicene produced the highest binding energies to copper, and the evidence of charge transfer between copper and the monolayer proves that there is a strong ionic bond present. Although our three monolayers did not directly present chelation potential, the absolute differences between the binding energies of the silicene binding sites and the Amyloid-beta binding site were minimal proving that further research in silicene chelators may be useful for therapy in Alzheimer’s disease.

MODELING THE GROUND STATE GEOMETRY AND ESTIMATING THE CHARGE TRANSFER TRANSITION ENERGY OF THE TOLUENE–ICl MOLECULAR COMPLEX BY AB INITIO AND DFT METHODS

2008 ◽  
Vol 07 (03) ◽  
pp. 331-346 ◽  
Author(s):  
AMIT S. TIWARY ◽  
PARTHA SARATHI SENGUPTA ◽  
ASOK K. MUKHERJEE
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Ab Initio ◽  
Aromatic Ring ◽  
Ground State ◽  
Density Functional ◽  
Transition Energy ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Ab Initio And Dft

Out of several plausible isomeric structures of the toluene–ICl charge transfer (CT) complex, the most feasible one was determined by a detailed ab initio and DFT study at the HF, B3LYP, and mPW1PW91 levels using 6-31++G(d, p) basis set. Potential energy surface scans were performed with six possible structures ( I and Cl facing the o-, m-, and p-carbon atoms of toluene separately); the structures at the local minima of the surfaces were subjected to frequency calculation and the ones having no negative frequency were accepted as the real structure in the ground state. These structures were then subjected to full optimization. It was observed that the I – Cl bond, with its I atom oriented toward the aromatic ring, stands vertically above a C -atom at the ortho or para positions, being inclined at about 9° to the line perpendicular to the aromatic ring. Complexation increases the I – Cl bond length. After correction for basis set superposition error through a counterpoise calculation, we conclude from the binding energy that the preferred structure is the one with ICl above the ortho C atom. The calculated binding energy closely matches the experimental free energy of complexation. The electronic CT transition energy (hν CT ) with this structure in the ground state was calculated in vacuo by the restricted configuration interaction singlets method and in carbontetrachloride medium by the time dependent density functional theory method under the polarizable continuum model. The value of hν CT obtained from the ground-to-excited state transition electric dipole moments of the complex, is close to (somewhat underestimated) the reported experimental value.

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