scholarly journals Electronic hole transfer in rutile and anatase TiO2: Effect of a delocalization error in the density functional theory on the charge transfer barrier height

2011 ◽  
Vol 84 (12) ◽  
Author(s):  
Paweł Zawadzki ◽  
Jan Rossmeisl ◽  
Karsten Wedel Jacobsen
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Barrier Height ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Theory ◽  
Hole Transfer ◽  
The Density Functional Theory

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

First-principles study of nitrogen and carbon monoxide adsorptions on silicene

2016 ◽  
Vol 30 (25) ◽  
pp. 1650176 ◽  
Author(s):  
Shuying Zhong ◽  
Fanghua Ning ◽  
Fengya Rao ◽  
Xueling Lei ◽  
Musheng Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Adsorption Energies ◽  
Charge Calculations

Atomic adsorptions of N, C and O on silicene and molecular adsorptions of N2 and CO on silicene have been investigated using the density functional theory (DFT) calculations. For the atomic adsorptions, we find that the N atom has the most stable adsorption with a higher adsorption energy of 8.207 eV. For the molecular adsorptions, we find that the N2 molecule undergoes physisorption while the CO molecule undergoes chemisorption, the corresponding adsorption energies for N2 and CO are 0.085 and 0.255 eV, respectively. Therefore, silicene exhibits more reactivity towards the CO adsorption than the N2 adsorption. The differences of charge density and the integrated charge calculations suggest that the charge transfer for CO adsorption ([Formula: see text]0.015[Formula: see text]) is larger than that for N2 adsorption ([Formula: see text]0.005[Formula: see text]). This again supports that CO molecule is more active than N2 molecule when they are adsorbed onto silicene.

THE DISSOCIATION AND ISOMERIZATION REACTIONS OF N11 ISOMERS

2003 ◽  
Vol 02 (01) ◽  
pp. 15-22
Author(s):  
QIAN SHU LI ◽  
YONG DONG LIU
Keyword(s):  
Density Functional Theory ◽  
Barrier Height ◽  
Energy Barrier ◽  
Lower Energy ◽  
Density Functional ◽  
Functional Theory ◽  
Barrier Heights ◽  
The Density Functional Theory

The dissociation and isomerization reactions of N 11 isomers, including the two structures 1 and 3 previously studied as well as the three new structures 2, 4, and 5, were investigated by the density functional theory (DFT) at the B3LYP/6-31G(d), B3LYP/6-311G(d), and B3LYP/6-311+G(3df)//B3LYP/6-311G(d) levels of theory. The results indicate that, similar to previous results on N 9 and N 10 isomers, the barrier heights for structures 1 and 2 to lose N 2 are about 10–15 kcal/mol whereas the barrier heights for structures 1–3 to lose N 3 are about 25–30 kcal/mol. Therefore, it seems that N 2 is easier to be eliminated than is N 3 from the relatively larger nitrogen isomers. In addition, for structures 1 and 3, both dissociation and isomerization can occur in the N8–N9 bond, due partly to its character in having an aromatic bond. Moreover, the isomerization is preferred compared with dissociation because of its relatively lower energy barrier height.

Adsorption Mechanism of Carbon Monoxide on PtRu and PtRuMo Surfaces in the Density Functional Theory Perspective

2014 ◽  
Vol 896 ◽  
pp. 537-540 ◽  
Author(s):  
Wahyu Tri Cahyanto
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Charge Transfer ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Bridge Site ◽  
Hollow Site ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Binding Configuration

Adsorption mechanism of carbon monoxide (CO) on PtRu and PtRuMo alloy surfaces is investigated using density functional theory (DFT). It includes evaluation of binding configuration and the adsorption strength. The results show that CO preferentially adsorbs onto the 3 fold hollow site of the PtRu-surface, while on the PtRuMo surface we observe the shift from the fcc hollow site to near the bridge site. We also note that adsorption energy of CO on the PtRuMo is stronger than that of adsorption on the PtRu surface. From the charge transfer analysis, we conclude that the stronger binding energy is caused by the more charge transferred to the surface-adsorbate bonding region brought by alloying Mo to the PtRu.

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

2019 ◽  
Author(s):  
Brandon B. Bizzarro ◽  
Colin K. Egan ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Interaction Energies ◽  
Many Body ◽  
Functional Theory

<div> <div> <div> <p>Interaction energies of halide-water dimers, X<sup>-</sup>(H<sub>2</sub>O), and trimers, X<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub>, with X = F, Cl, Br, and I, are investigated using various many-body models and exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. Analysis of the results obtained with the many-body models demonstrates the need to capture important short-range interactions in the regime of large inter-molecular orbital overlap, such as charge transfer and charge penetration. Failure to reproduce these effects can lead to large deviations relative to reference data calculated at the coupled cluster level of theory. Decompositions of interaction energies carried out with the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method demonstrate that permanent and inductive electrostatic energies are accurately reproduced by all classes of XC functionals (from generalized gradient corrected (GGA) to hybrid and range-separated functionals), while significant variance is found for charge transfer energies predicted by different XC functionals. Since GGA and hybrid XC functionals predict the most and least attractive charge transfer energies, respectively, the large variance is likely due to the delocalization error. In this scenario, the hybrid XC functionals are then expected to provide the most accurate charge transfer energies. The sum of Pauli repulsion and dispersion energies are the most varied among the XC functionals, but it is found that a correspondence between the interaction energy and the ALMO EDA total frozen energy may be used to determine accurate estimates for these contributions. </p> </div> </div> </div>

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

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