scholarly journals Total atomic binding energy via the density functional theory

1987 ◽  
Vol 32 (3) ◽  
pp. 407-408 ◽  
Author(s):  
P. Csavinszky
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Atomic Binding Energy

A STUDY OF CARBON NANOTUBES ENERGETICS USING ORBITAL FREE METHOD IN THE FRAME-WORK OF THE DENSITY FUNCTIONAL THEORY

2020 ◽  
Vol 7 (3) ◽  
pp. 29-36
Author(s):  
VICTOR ZAVODINSKY ◽  
◽  
OLGA GORKUSHA
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Tube Diameter ◽  
Tube Length ◽  
Functional Theory ◽  
The Third ◽  
The Density Functional Theory ◽  
Frame Work ◽  
Orbital Free

Dependence of the binding energy of carbon atoms in nanotubes on the tube diameter is studied. The full-electron orbital free modeling method, developed by us in the framework of the density functional theory, was used for calculation of the binding energy. Nanotubes of limited lengths with the armchair ends were investigated. The tube diameter D, was varied from 0,68 nm up to 1,50 nm; numbers of included atoms were changed from 80 up to 320. Three sets of tubes were studied: the tube length was 0,87 nm in the first set, 1,36 nm in second set, and 1,86 nm in the third set. For the first set the energy minimum (-7.50 eV) was found at Dmin = 1,22 nm, for the second set (-7.62 eV) at Dmin = 1.00 nm, and for the third set (-8.01 eV) at Dmin = 1.06 eV.

scholarly journals Adsorption Properties of Oxygen onH-Capped (5, 5) Boron Nitride Nanotube (BNNT)- A Density Functional Theory

2011 ◽  
Vol 8 (2) ◽  
pp. 609-614 ◽  
Author(s):  
Mohammad T. Baei ◽  
F. Kaveh ◽  
P. Torabi ◽  
S. Zahra Sayyad- Alangi
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Boron Nitride ◽  
Density Functional ◽  
Stable State ◽  
Adsorption Properties ◽  
Boron Nitride Nanotube ◽  
Vertical Orientation ◽  
Functional Theory ◽  
The Density Functional Theory

The density functional theory (DFT) has been used to simultaneously investigate physic/chemi-sorption properties of oxygen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G*level of theory using gaussian 98 suites of program. physisorption of O2outside the BNNT with a vertical orientation to the tube axis above a boron atom is the most stable state of physisorption and its binding energy is -0.775 kcal/mol. In the chemisorption of O2molecule, the most stable state is above two adjacent B and N atoms of a hexagon with a B-N bond length of 2.503 Å and the binding energy of adsorbed oxygen atoms -14.389 kcal/mol. Based on these results, We also provide the effects of O2adsorption on the electronic properties of BNNTs.

scholarly journals Dependence of Energy of Carbon Nanotubes on Tube Diameter: Orbital Free Simulations

2020 ◽  
Vol 4 (4) ◽  
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Tube Diameter ◽  
Energy Minimum ◽  
Functional Theory ◽  
Electron Orbital ◽  
The Density Functional Theory ◽  
Orbital Free

A full-electron orbital free modeling method, developed in the framework of the density functional theory, was used for calculation of the binding energy. Nanotubes of limited lengths with the armchair ends were investigated. The tube diameter (D) was varied from 0.68 nm up to 1.50 nm; numbers of included atoms were changed from 80 up to 320. The binding energy minimum was found at D ≈ 1 nm in accordance with experimental data.

Assessing the Density Functional Theory in the Hydrogen Storage Problem

2008 ◽  
Vol 8 (6) ◽  
pp. 3091-3096 ◽  
Author(s):  
Giannis Mpourmpakis ◽  
George E. Froudakis
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Low Density ◽  
Theoretical Level ◽  
Density Region ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Storage Problem

A variety of high and low level ab-initio calculations have been performed to calculate hydrogen's physisorption binding energy on carbon nanotube's walls. This study focuses on the performance of several functionals on treating the H2-carbon nanotube interaction within the Density Functional Theory. Our results show that the behavior of the exchange functional in the low density region plays an important role in describing this weak van der Waals type of interaction. By comparing the binding energy values obtained on each theoretical level and interpreting the results in terms of %wt percentages of hydrogen storage using the Langmuir isotherms, we proposed possible ways to treat computationally the hydrogen storage problem within the DFT.

A quantum biochemistry investigation of willardiine partial agonism in AMPA receptors

2015 ◽  
Vol 17 (19) ◽  
pp. 13092-13103 ◽  
Author(s):  
José X. Lima Neto ◽  
Umberto L. Fulco ◽  
Eudenilson L. Albuquerque ◽  
Gilberto Corso ◽  
Eveline M. Bezerra ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Ampa Receptor ◽  
Ampa Receptors ◽  
Density Functional ◽  
Functional Theory ◽  
Partial Agonism ◽  
The Density Functional Theory

We employ quantum biochemistry methods based on the Density Functional Theory (DFT) approach to unveil detailed binding energy features of willardiines co-crystallized with the AMPA receptor.

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...

A DFT study of spherands containing five anisyl groups — Highly preorganized to bind the alkali metal

2006 ◽  
Vol 84 (8) ◽  
pp. 1045-1049 ◽  
Author(s):  
Shabaan AK Elroby ◽  
Kyu Hwan Lee ◽  
Seung Joo Cho ◽  
Alan Hinchliffe
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Ionic Radius ◽  
Binding Energies ◽  
Cavity Size ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Good Agreement

Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygens during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. We used standard B3LYP/6-31G** (5d) density functional theory (DFT) to investigate the complexation between spherands containing five anisyl groups, with CH2–O–CH2 (2) and CH2–S–CH2 (3) units in an 18-membered macrocyclic ring, and the cationic guests (Li+, Na+, and K+). Our geometric structure results for spherands 1, 2, and 3 are in good agreement with the previously reported X-ray diffraction data. The absolute values of the binding energy of all the spherands are inversely proportional to the ionic radius of the guests. The results, taken as a whole, show that replacement of one anisyl group by CH2–O–CH2 (2) and CH2–S–CH2 (3) makes the cavity bigger and less preorganized. In addition, both the binding and specificity decrease for small ions. The spherands 2 and 3 appear beautifully preorganized to bind all guests, so it is not surprising that their binding energies are close to the parent spherand 1. Interestingly, there is a clear linear relation between the radius of the cavity and the binding energy (R2 = 0.999).Key words: spherands, preorganization, density functional theory, binding energy, cavity size.

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.

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