scholarly journals Molecular Modeling Analyses for Electronic Properties of CNT/TiO2 Nanocomposites

2021 ◽  
Author(s):  
H. Elhaes ◽  
M. Morsy ◽  
I. S. Yahia ◽  
M. Ibrahim
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Computational Time ◽  
Bandgap Energy ◽  
Physical Parameters ◽  
Total Dipole Moment ◽  
Complex State ◽  
Functional Theory ◽  
Homo Lumo

Abstract Electronic properties of carbon nanotube (CNT) is enhanced with the help of metal oxides which in turn paves the way toward functionality of CNT for many applications based on their electronic properties. Accordingly, density functional theory at B3LYP/3-21g** is utilized to model the decoration of CNT and TiO 2 . 7 molecules of TiO 2 are interacted with the CNT surface as adsorb state and complex. As a result of this decoration, a change in the Mulliken atomic charges of a carbon atom which is interacted with the metal is recorded, changing both the total dipole moment and HOMO/LUMO bandgap energy. The molecular electrostatic potential is localized toward the left side for the adsorb state then up and down for the complex state, which enhances the probability of forming hydrogen bonding with the surrounding. The change in the physical parameters of the surface promotes the decorated CNT for many applications. For verification, CNT is prepared with homemade CVD then decorated with TiO 2 . XRD, TEM, and TGA confirmed that TiO 2 is located on the surface. Finally, the FTIR spectrum indicated that the studied model is suitable for the investigated system regarding both accuracy and computational time.

scholarly journals Computational notes on the molecular modeling analyses of flutamide

2020 ◽  
Vol 9 (2) ◽  
pp. 1099-1102
Keyword(s):  
Molecular Modeling ◽  
Active Sites ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Band Gap Energy ◽  
Total Dipole Moment ◽  
Functional Theory ◽  
Hartree Fock ◽  
Homo Lumo ◽  
Important Drug

Flutamide is one of the recommended and important drug for treating prostate cancer. In spite of this there some scientific reports that recommending against this drug according to some side effects. This is in turn paves the way towards investigating electronic properties of the drug with conventional molecular modeling methods. So that, density functional theory at B3LYP as well as Hartree-Fock HF together with PM3 were utilized to study the drug. Some important parameters are computed in this computational note including total dipole moment, HOMO/LUMO band gap energy and the contour of molecular electrostatic potential in order to map the active sites of the studied drug in terms the charge distributions. Finally, the infrared assignment of the flutamide is introduced based on B3LYP model.

scholarly journals Interpretations and DFT Calculations for Polypropylene/Cupper Oxide Nanosphere

2021 ◽  
Vol 12 (1) ◽  
pp. 1134-1147
Keyword(s):  
Metal Oxide ◽  
Metal Oxides ◽  
Electronic Properties ◽  
Density Functional ◽  
Computational Analysis ◽  
Bandgap Energy ◽  
Functional Theory ◽  
High Electrical Resistivity ◽  
Model Structures ◽  
Homo Lumo

The electronic properties of polymers and polymers reacting with metal oxides can be studied using molecular modeling. Polypropylene (PP) is a synthetic, thermoplastic polymer with high electrical resistivity in this sense. The effect of the addition of metal oxides such as copper oxide (CuO) on the electronic properties of PP was investigated using a computational analysis based on density functional theory. To research PP electronic properties and PP/CuO nanocomposite, DFT theory at B3LYB/6-311g (d, p) level was chosen. The addition of nanosphere metal oxide increased the reactivity of the studied model structures for nanocomposite, according to the results of total dipole moment (TDM) and HOMO/LUMO bandgap energy calculations. Because of the interaction of metal oxide with the original polymer, the energy bandgap values decreased.

scholarly journals Study of the Electronic Properties of Solid Polymer Electrolytes Based on Blends of CMC, PEO, and Acetic Acid

2020 ◽  
Vol 11 (3) ◽  
pp. 11009-11022
Keyword(s):  
Acetic Acid ◽  
Electronic Properties ◽  
Density Functional ◽  
Solid Polymer Electrolytes ◽  
Solid Polymer ◽  
Bandgap Energy ◽  
Functional Theory ◽  
Electrochemical Devices ◽  
The Individual ◽  
Homo Lumo

The effect of blending on the electronic properties of sodium carboxymethyl cellulose (CMC) and polyethylene oxide (PEO) was studied theoretically using density functional theory (DFT). The CMC and PEO structures were first optimized individually, then were optimized at different blending ratios. All calculations were carried out at the B3LYB/3-21g* level of theory. The changes that occurred in the electronic properties of the individual polymers due to blending were presented in terms of total dipole moment (TDM), the electronic bandgap energy (HOMO/LUMO band gap), and molecular electrostatic potential (MESP). The results indicated that the blended structures were suitable for application in electrochemical devices as the TDM increased, HOMO/LUMO bandgap decreased, and electro-negativity increased. Also, it was concluded that the blended structures' electronic properties were also enhanced by the addition of small concentrations of acetic acid.

scholarly journals Crystal structure and DFT study of a zinc xanthate complex

2019 ◽  
Vol 75 (11) ◽  
pp. 1582-1585 ◽  
Author(s):  
Adnan M. Qadir ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Georgina M. Rosair ◽  
Igor O. Fritsky
Keyword(s):  
Molecular Structure ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Energy Gap ◽  
Three Dimensional ◽  
Intramolecular Interactions ◽  
Lumo Energy ◽  
Functional Theory ◽  
Homo Lumo

In the title compound, bis(2-methoxyethyl xanthato-κS)(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)zinc(II) acetone hemisolvate, [Zn(C4H7O2S2)2(C6H16N2)]·0.5C3H6O, the ZnII ion is coordinated by two N atoms of the N,N,N′,N′-tetramethylethylenediamine ligand and two S atoms from two 2-methoxyethyl xanthate ligands. The amine ligand is disordered over two orientations and was modelled with refined occupancies of 0.538 (6) and 0.462 (6). The molecular structure features two C—H...O and two C—H...S intramolecular interactions. In the crystal, molecules are linked by weak C—H...O and C—H...S hydrogen bonds, forming a three-dimensional supramolecular architecture. The molecular structure was optimized using density functional theory (DFT) at the B3LYP/6–311 G(d,p) level. The smallest HOMO–LUMO energy gap (3.19 eV) indicates the suitability of this crystal for optoelectronic applications. The molecular electrostatic potential (MEP) further identifies the positive, negative and neutral electrostatic potential regions of the molecules. Half a molecule of disordered acetone was removed with the solvent-mask procedure in OLEX2 [Dolomanov et al. (2009). J. Appl. Cryst. 42, 339–341] and this contribition is included in the formula.

A Computational Study on Structures, Stabilities and Electronic Properties of Chloro Silsesquioxanes Si2nO3nCl2n (n=1-5)

2012 ◽  
Vol 190-191 ◽  
pp. 405-408
Author(s):  
Cheng Gen Zhang ◽  
Shu Yuan Yu ◽  
Zong Ji Cao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of chloro silsesquioxanes Si2nO3nCl2n (n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the chloro silsesquioxanes. The large HOMO–LUMO gaps, which range from 4.54 to 7.39 eV, imply optimal electronic structures for these molecules.

DFT Study on Structures, Stabilities and Electronic Properties of Tert-Butyl Silsesquioxanes Si2nO3n(CMe3)2n (n=1-6)

2012 ◽  
Vol 535-537 ◽  
pp. 1552-1555
Author(s):  
Cheng Gen Zhang ◽  
Shu Yuan Yu ◽  
Hai Mei Zhang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Tert Butyl ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of tert-butyl silsesquioxanes Si2nO3n(CMe3)2n (n=1-6). Our study focuses on the structures, stabilities, and electronic properties of the tert-butyl silsesquioxanes. The large HOMO–LUMO gaps, which range from 5.68 to 6.99 eV, imply optimal electronic structures for these molecules.

scholarly journals PH3 and AsH3 Adsorption Through Pristine and Stone-Wales Defected Zinc Oxide Nanosheets: A Density Functional Theory Study

2021 ◽  
Author(s):  
Mohammad Reza Poor Heravi
Keyword(s):  
Electrical Conductivity ◽  
Density Functional Theory ◽  
Zinc Oxide ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
Homo Lumo ◽  
Zinc Oxide Nanosheets

Abstract The adsorption of the XH3 (X = As or P) molecules were explored onto a pure and Stone-wales defected ZnONS (SW ZnONS) through density functional theory computations. As XH3 approaches the pure ZnONS their adsorption releases -3.7 to -7.6 kcal/mol, indicating a physisorption. Also, the electronic properties of the nanosheet do not change significantly. But when AsH3 approaches SW ZnONS, its adsorption releases -23.3 kcal/mol, and electronic analysis showed that the SW ZnONS HOMO/LUMO gap reduces about ~ -27.1% and the electrical conductivity increases significantly. Therefore, the SW ZnONS can generate electrical signals when the AsH3 molecule approaches, being a hopeful sensor. τ value which calculated for the desorption of AsH3 from the surface of the SW ZnONS is 9.5 s. This indicates that the SW ZnONS has the advantage of having a short τ as a sensor for AsH3 detection.

scholarly journals Electronic Properties of Polyvinyl Alcohol/ TiO2/SiO2 Nanocomposites

2020 ◽  
Vol 10 (5) ◽  
pp. 6427-6435
Keyword(s):  
Density Functional ◽  
Band Gap Energy ◽  
Basis Set ◽  
Physical Parameters ◽  
Functional Theory ◽  
Molecular Systems ◽  
Potential Applications ◽  
Sio2 Nanocomposites ◽  
The Given ◽  
Homo Lumo

Molecular modeling shows potential applications for calculating physical as well as chemical parameters of many molecular systems. Physical parameters such as HOMO-LUMO band gap energy (ΔE), total dipole moment (TDM) and the molecular electrostatic potential (MESP) are reflecting the reactivity of the given chemical structure. So, the effect of titanium dioxide (TiO2) and silicon dioxide (SiO2) upon Polyvinyl chloride PVC is studied in terms of physical properties. Such parameters were calculated with density functional theory: B3LYP using LANL2DZ basis set. Model molecules for PVA, TiO2, SiO2, PVA/TiO2, PVA/SiO2 and PVA/TiO2/SiO2 were optimized then ΔE, TDM and MESP were calculated at B3LYP/LANL2DZ. The results indicated that the reactivity of PVA is improved as a result of interaction with TiO2 and SiO2.

scholarly journals Molecular Modeling Analyses for Polypropylene/Zinc Oxide Nanocomposite

2020 ◽  
Vol 11 (4) ◽  
pp. 11347-11356
Keyword(s):  
Zinc Oxide ◽  
Molecular Modeling ◽  
Metal Oxide ◽  
Electronic Properties ◽  
Density Functional ◽  
Computational Study ◽  
Bandgap Energy ◽  
Functional Theory ◽  
High Electrical Resistivity ◽  
Model Structures

Molecular modeling is an important tool for elucidating the electronic properties of polymers as well as polymers interacting with metal oxides. In this sense, Polypropylene (PP) is a synthetic and thermoplastic polymer with high electrical resistivity. A computational study based on density functional theory was established to study the effect of the addition of metal oxide such as zinc oxide (ZnO) on the electronic properties of PP. DFT theory at B3LYB/6-311g (d, p) level was chosen to study PP electronic properties and PP/ZnO nanocomposite. According to the results of total dipole moment (TDM) and HOMO/LUMO bandgap energy calculations, the studied model structures' reactivity for nanocomposite increased due to the addition of metal oxide. The values of the energy bandgap decreased due to the interaction of metal oxide with the original polymer.

scholarly journals First-Principles Studies on the Structural and Electronic Properties of As Clusters

Materials ◽  
2018 ◽  
Vol 11 (9) ◽  
pp. 1596 ◽  
Author(s):  
Jialin Yan ◽  
Jingjing Xia ◽  
Qinfang Zhang ◽  
Binwen Zhang ◽  
Baolin Wang
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Binding Energy ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Size Dependent ◽  
Structural And Electronic Properties ◽  
Homo Lumo

Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters Asn (n = 2–24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of cluster energies, are discussed. The supercluster structures based on the As8 unit and As2 bridge are found to be dominant for the larger cluster Asn (n ≥ 8). Furthermore, the possible geometric structures of As28, As38, and As180 are predicted based on the growth pattern.

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