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Synthesis, Conductivity and Impedance Studies on across adjacent ring formed new metallo phthalocyanines
摘要： The synthesis and characterization of Co(II), Zn(II) and Ni(II) phthalocyanines (Pcs) 4, 5 and 6, respectively containing two Bis[2-(4-hydroxyphenyl)-2-propyl]benzene across adjacent ring formed at the peripheral positions are described. The Pcs were synthesized by cyclotetramerization of the previously prepared precursor 4,4’-bis[1,3-propylbenzene-2-p-phenoxy]phthalonitrile (3) with the presence of metal salt in boiling dry DMF under a dry nitrogen atmosphere. Elemental analysis, UV-Vis, FT-IR, MALDI-TOF mass and 1H-NMR spectrometry techniques were used for characterization of 4. DC and ac conductivity and impedance spectra (IS) measurements were performed on the films 5, and 6 between the temperatures 293 - 523 K and frequencies 40-100 kHz. The dc conductivity values were calculated as 2.11x10-10 S/cm, 3.48x10-10 S/cm, and 1.90x10-10 S/cm for the films of 4, 5, and 6 at room temperature. Activation energy values of the films were also calculated. ac conductivity results suggest that dominant charge transport mechanisms can be explained by hopping model depending on temperature and frequency range. From impedance spectra, Cole-Cole plots, the relaxation time in Debye dispersion relation is considered as a distribution of relaxation time values, rather than as a single relaxation time. To elucidate the structural, spectroscopic and bonding properties of the obtained compounds, DFT/TD-DFT calculations were performed.
关键词： Density functional theory,Conductivity,Electrical characterization,Impedance spectra,Metallophthalocyanine,Hopping
更新于2025-09-23 15:23:52
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Alkali-metal-adsorbed g-GaN monolayer: ultralow work functions and optical properties
摘要： The electronic and optical properties of alkali-metal-adsorbed graphene-like gallium nitride (g-GaN) have been investigated using density functional theory. The results denote that alkali-metal-adsorbed g-GaN systems are stable compounds, with the most stable adsorption site being the center of the hexagonal ring. In addition, because of charge transfer from the alkali-metal atom to the host, the g-GaN layer shows clear n-type doping behavior. The adsorption of alkali metal atoms on g-GaN occurs via chemisorption. More importantly, the work function of g-GaN is substantially reduced following the adsorption of alkali-metal atoms. Specifically, the Cs-adsorbed g-GaN system shows an ultralow work function of 0.84 eV, which has great potential application in field-emission devices. In addition, the alkali-metal adsorption can lead to an increase in the static dielectric constant and extend the absorption spectrum of g-GaN.
关键词： Density functional theory,Optical properties,Field emission device,Adsorption,Work function,G-GaN
更新于2025-09-23 15:23:52
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Molecular structure, NBO analysis, ?rst hyper polarizability, and homo-lumo studies of π-extended tetrathiafulvalene (EXTTF) derivatives connected to π-nitro phenyl by density functional method
摘要： In these study we have been obtained the structural properties of (exTTF) derivatives 1-4 by using B3LYP/6-31G(d,p) of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The calculation of first hyperpolarizability shows that the molecules are attractive molecules for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules.
关键词： Density Functional Theory,Quantum Chemical Calculations,Computational Chemistry,Electronic Structure,Tetrathiafulvalenes
更新于2025-09-23 15:23:52
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Mechanism Behind the Easy Exfoliation of Ga <sub/>2</sub> O <sub/>3</sub> Ultra-Thin Film Along (100) Surface
摘要： The transparent wide band gap semiconductor β-Ga2O3 has gained wide attention due to its suitability to a wide range of applications. Despite not being a van der Waals material and having highly strong ionic bonding, the material can be mechanically cleaved and exfoliated easily along favorable surfaces to make ultra-thin layers and used in device fabrications. One of the interesting properties of this material is that thin layers preserve the pristine bulk-like electronic properties, which makes it even more promising for applications in power devices. However, very little is known about the mechanism why such ultra-thin film or even single bilayer exfoliation is favorable from the bulk. In this letter, we have explained the mechanism of such phenomenon by detailed analyses of different types of Ga–O bonding character. The protocol of methodology used and developed in this study can be utilized in general to understand bond breaking and forming of other complex materials as well. This understanding will give us a better control to fabricate thin film 2D devices.
关键词： density functional theory,bond energy,computational physics,2D Ga2O3,easy exfoliation,surface energy
更新于2025-09-23 15:23:52
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Two- and Three-Photon Partial Photoionization Cross Sections of Li+, Ne8+ and Ar16+ under XUV Radiation
摘要： In this work, we present the photon energy dependence of the two- and three-photon cross sections of the two-electron Li+, Ne8+ and Ar16+ ions, following photoionization from their ground state. The expressions for the cross sections are based on the lowest-order (non-vanishing) perturbation theory for the electric field, while the calculations are made with the use of an ab initio configuration interaction method. The ionization cross section is dominated by pronounced single photon resonances in addition to peaks associated with doubly excited resonances. In the case of two-photon ionization, and in the non-resonant part of the cross section, we find that the 1D ionization channel overwhelms the 1S one. We also observe that, as one moves from the lowest atomic number ion, namely Li+, to the highest atomic number ion, namely Ar16+, the cross sections generally decrease.
关键词： free-electron laser,X-ray radiation,cross sections,lowest-order perturbation theory,multiphoton ionization
更新于2025-09-23 15:23:52
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Scattering Effect Contributions to the Directional Canopy Emissivity and Brightness Temperature Based on CE-P and CBT-P Models
摘要： The directional anisotropy of canopy emissivity and brightness temperature in the thermal infrared band has widely been studied. However, the contribution of different scattering orders has been an open scientific question for many years. The recently proposed CE-P model enables us to analytically evaluate the different scattering orders. Herein, we derive expressions for the first double collisions (DCE12) and first triple collisions (DCE123). Our result shows that DCE123 can simulate the observed emissivity with an error less than 0.001 and that DCE12 is reasonably accurate when leaf emissivity is greater than 0.96. Numerical analysis shows that the contribution of quadruple or greater collisions can be ignored when the leaf (soil) emissivity is no less than 0.90. Furthermore, we develop the CBT-P model to simulate the directional brightness temperature (DBT) based on the new optimized CE-P model (DCE123) and validate it by 4SAIL (4-Stream Radiative Transfer Theory of Scattering by Arbitrary Inclined Leaves) and DART (Discrete Anisotropic Radiative Transfer) models. Both of isothermal (soil temperature is equal to leaf temperature) and nonisothermal (soil temperature is higher than leaf temperature) cases are considered. The maximum differences between the CBT-P model and 4SAIL (DART) are less than 0.35 K (0.42 K), the average differences between CBT-P and 4SAIL (DART) are less than 0.10 K (0.13 K), and the R2 is over 0.99 (0.95) with component emissivities larger than 0.90 and the difference between soil and leaf temperatures less than 20 K. The directional anisotropy of DBT is dominated by the zero-scattering and the single scattering terms according to the new developed CBT-P model.
关键词： directional canopy emissivity (DCE),CBT-P,Discrete Anisotropic Radiative Transfer (DART),4-Stream Radiative Transfer Theory of Scattering by Arbitrary Inclined Leaves (4SAIL),CE-P,directional brightness temperature (DBT)
更新于2025-09-23 15:23:52
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Study of the Electronic and Electrical Properties of the C60F18 Polar Molecule on Au(111) Surface
摘要： For adequate description of the adsorption and self-assembly of C60F18 polar molecules on the surface Au(111), quantum-chemical studies of the electronic and electrical properties of a single molecule are performed. Using various procedures of density functional theory, the electric dipole moment of the molecule, distributions of the electrostatic potential, electric-field magnitude and electron density are calculated with controlled accuracy for the first time. An improved value of the electric dipole moment of the C60F18 molecule is obtained in a range from 10 to 11 D. The known approximation of a point dipole for electric-field strength is shown to be fulfilled within an accuracy of 30% even at distances twice greater than the size of the molecule. The structural fragments of the calculated lowest unoccupied and highest occupied molecular orbitals are assigned to their images, which were previously obtained using scanning tunneling microscopy and spectroscopy.
关键词： density functional theory,lowest unoccupied and highest occupied molecular orbitals,electric dipole moment,scanning tunneling spectroscopy,fullerene fluoride
更新于2025-09-23 15:23:52
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Structural, Electronic and Mechanical Properties of Perovskite Oxides LaMO<sub>3</sub> (M = Mn, Ni) Compounds in the High and Low Symmetric Phases by First Principle Calculation
摘要： The widely investigated perovskite oxides has attracted for a long time a great interest on the physical properties, in their bulk structures as well as the heterostructures components. The Lanthanum transition metal oxides LaMO3 (M= Transition metal) is part of, due to their potential use in advanced technology (including superconductivity, magnetoresistance, ionic conductivity, and a multitude of dielectric properties). Despite the broad exploration of the physical properties, we found a considerable lack in the investigation of the mechanical properties of the LaMO3 compounds. By applying the Density Functional Theory (DFT), we shed light on the structural, electronic, and especially mechanical properties of the experimentally verified phases of The LaMnO3, and LaNiO3. We first calculated the structural and electronic properties, then we continue with the single-crystal elastic constants and mechanical properties, where the bulk, shear and Young’s moduli, and the Anisotropy indexes were deduced, in order to remedy the existing gap of the theoretical knowledge about the mechanical behavior of the LaMnO3, and LaNiO3 compounds.
关键词： Density Functional Theory,Mechanical properties,Perovskite oxides,Electronic properties
更新于2025-09-23 15:23:52
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Quasi-one-dimensional silicon nanostructures for gas molecule adsorption: a DFT investigation
摘要： Porous structures offer an enormous surface suitable for gas sensing, however, the effects of their quantum quasi-confinement on their molecular sensing capacities has been seldom studied. In this work the gas-sensing capability of silicon nanopores is investigated by comparing it to silicon nanowires using first principles calculations. In particular, the adsorption of toxic gas molecules CO, NO, SO2 and NO2 on both silicon nanopores and nanowires with the same cross sections was studied. Results show that sensing-related properties of silicon nanopores and nanowires are very similar, suggesting that surface effects are predominant over the confinement. However, there are certain cases where there are remarked differences between the nanowire and porous cases, for instance, CO-adsorbed nanoporous silicon shows a metallic band structure unlike its nanowire counterpart, which remains semiconducting, suggesting that quantum quasi-confinement may be playing an important role in this behaviour. These results are significant in the study of the quantum phenomena behind the adsorption of gas molecules on nanostructure’s surfaces, with possible applications in chemical detectors or catalysts.
关键词： Sensing,Chemical sensors,Silicon nanowires,Density functional theory,Molecule adsorption,Porous silicon
更新于2025-09-23 15:23:52
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A Complete Active Space Self-Consistent Field and Density Functional Theory Study of S0, T1, S1 States of Five Phenol ortho-Derivatives
摘要： The low-lying electronic states (S0, S1 and T1) of five phenol ortho-derivatives have been studied by the complete active space self-consistent field (CASSCF) and B3LYP methods. Structure optimizations indicate that the S1 structures of 2-nitrophenol, salicylaldehyde, 2-acetylphenol are H transfer structures, but those of salicylamide and salicylic acid not. The T1 structures are all H transfer structures. To these five phenol ortho-derivatives, all the transitions of S0→S1 and S0→T1 are come from the HOMO to LUMO orbital, and show π-π* transition characters. Additionally, ortho-effect is also discussed.
关键词： Phenol o-derivatives,Complete active space self-consistent field,Density functional theory
更新于2025-09-23 15:23:52